FMO DATABASE

FMODB ID: 76JYK

Calculation Name: 3IUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IUV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X9V5

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1605711.615491
FMO2-HF: Nuclear repulsion	1541463.678915
FMO2-HF: Total energy	-64247.936576
FMO2-MP2: Total energy	-64438.977666

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.403	2.757	4.538	-2.717	-4.981	-0.002

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.041

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	ARG	1	0.953	0.983	3.820	-0.266	1.746	-0.018	-0.974	-1.021	-0.002
4	A	10	ARG	1	0.964	0.975	1.875	-2.484	-2.493	4.541	-1.497	-3.036	0.000
5	A	11	GLN	0	-0.020	-0.021	3.285	1.105	1.884	0.011	-0.184	-0.605	0.000
6	A	12	ARG	1	0.856	0.906	4.825	0.091	0.225	-0.001	-0.011	-0.121	0.000
7	A	13	ILE	0	-0.052	-0.014	6.964	0.044	0.044	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.008	0.014	5.739	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.737	-0.861	8.770	0.521	0.521	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.057	-0.013	10.815	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.020	-0.028	12.025	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	18	ILE	0	0.023	0.015	11.679	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.804	0.881	13.181	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.040	-0.023	16.491	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.050	-0.020	17.221	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.100	0.058	19.035	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	23	GLN	0	0.007	0.012	20.965	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.773	0.875	22.325	-0.082	-0.082	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.074	0.055	23.023	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.072	-0.057	20.868	0.000	0.000	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.050	-0.025	22.242	0.001	0.001	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.003	0.010	22.861	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.024	0.007	15.381	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.024	0.003	19.054	0.000	0.000	0.000	0.000	0.000	0.000
25	A	31	HIS	0	0.043	-0.001	14.493	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.923	0.955	16.091	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.011	0.007	18.785	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.027	0.015	12.354	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.030	-0.016	14.107	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.032	-0.009	15.131	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.768	-0.863	15.710	0.047	0.047	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.021	-0.007	11.044	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.872	-0.911	12.505	-0.174	-0.174	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.049	-0.027	9.783	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.012	0.001	12.822	0.030	0.030	0.000	0.000	0.000	0.000
36	A	42	LEU	0	0.045	0.009	13.713	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.034	0.020	14.427	0.012	0.012	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.014	-0.020	10.066	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.025	0.022	9.496	0.000	0.000	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.002	-0.013	11.033	0.029	0.029	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.093	-0.033	7.477	0.004	0.004	0.000	0.000	0.000	0.000
42	A	48	HIS	0	-0.031	-0.013	3.489	-0.274	-0.030	0.005	-0.051	-0.198	0.000
43	A	49	PHE	0	-0.013	-0.014	6.707	0.091	0.091	0.000	0.000	0.000	0.000
44	A	50	ALA	0	0.042	0.043	11.185	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	51	THR	0	-0.047	-0.054	14.530	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.005	-0.013	15.057	0.015	0.015	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.825	-0.900	16.082	0.178	0.178	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.795	-0.866	11.796	0.218	0.218	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.031	-0.017	10.913	0.069	0.069	0.000	0.000	0.000	0.000
50	A	56	MET	0	-0.033	0.007	12.569	0.048	0.048	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.028	0.012	12.973	0.016	0.016	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.051	-0.019	8.746	0.045	0.045	0.000	0.000	0.000	0.000
53	A	59	ALA	0	0.005	-0.012	10.711	0.100	0.100	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.018	0.019	12.367	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.822	0.879	11.098	-0.446	-0.446	0.000	0.000	0.000	0.000
56	A	62	GLN	0	-0.005	-0.001	8.940	0.228	0.228	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.003	0.008	11.872	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.013	-0.021	15.560	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.945	-0.981	10.305	0.982	0.982	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.040	-0.017	14.552	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	67	PHE	0	0.043	0.022	15.827	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.020	0.004	16.697	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.898	0.941	11.153	-0.608	-0.608	0.000	0.000	0.000	0.000
64	A	70	VAL	0	0.003	0.018	17.719	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.000	-0.009	21.024	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	72	ALA	0	-0.034	-0.018	19.235	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.044	-0.012	21.152	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	74	HIS	1	0.757	0.859	22.654	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.038	0.006	24.786	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.011	0.008	26.928	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.018	0.016	26.230	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.026	-0.024	28.217	0.000	0.000	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.926	-0.945	30.410	0.044	0.044	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.040	-0.037	33.152	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.914	-0.956	36.557	0.035	0.035	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.051	-0.003	34.126	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.845	-0.929	36.199	0.054	0.054	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.022	0.013	32.115	0.004	0.004	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.023	-0.027	33.726	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.041	0.009	34.734	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.806	-0.884	29.625	0.079	0.079	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.009	-0.007	29.174	0.008	0.008	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.007	0.012	30.173	0.006	0.006	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.885	0.939	27.587	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.054	-0.020	24.948	0.006	0.006	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.026	-0.018	26.042	0.012	0.012	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.037	0.011	27.649	0.004	0.004	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.860	-0.916	24.218	0.102	0.102	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.052	-0.031	18.950	0.017	0.017	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.004	-0.010	23.549	0.009	0.009	0.000	0.000	0.000	0.000
91	A	97	GLY	0	-0.002	0.024	25.706	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.050	-0.043	23.919	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.943	-0.961	23.657	0.085	0.085	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.869	0.918	23.521	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	101	THR	0	0.009	0.002	18.917	0.020	0.020	0.000	0.000	0.000	0.000
96	A	102	GLY	0	-0.039	-0.015	18.153	0.015	0.015	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.052	0.018	19.099	0.013	0.013	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.871	-0.943	22.128	0.121	0.121	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.058	-0.027	15.625	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.771	-0.901	19.715	0.262	0.262	0.000	0.000	0.000	0.000
101	A	107	TYR	0	-0.004	-0.035	21.148	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.831	-0.916	21.808	0.129	0.129	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.047	-0.029	17.791	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	110	TYR	0	0.067	0.034	21.399	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.049	0.023	24.207	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.070	-0.030	22.241	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.019	-0.007	22.387	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.023	-0.011	23.967	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.832	0.904	25.750	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.841	0.908	20.408	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.032	0.015	23.983	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.005	-0.011	19.994	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	LEU	0	0.012	0.015	21.187	0.015	0.015	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.905	0.937	21.969	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	121	PRO	0	-0.011	-0.018	16.666	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.032	0.028	18.385	0.018	0.018	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.011	-0.005	20.283	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.023	0.000	22.636	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.812	-0.872	15.630	0.323	0.323	0.000	0.000	0.000	0.000
120	A	126	TRP	0	-0.006	0.016	20.256	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.039	0.015	21.306	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.962	-0.979	22.403	0.119	0.119	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.002	-0.002	22.254	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.030	0.016	23.229	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.040	0.014	25.699	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.024	-0.015	25.932	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.026	-0.006	25.064	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.040	0.005	28.085	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.055	-0.011	31.002	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.059	-0.030	30.665	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.823	0.920	32.362	-0.064	-0.064	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.042	-0.040	34.163	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.730	-0.829	36.639	0.052	0.052	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.021	-0.001	34.519	0.004	0.004	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.127	-0.075	35.167	0.004	0.004	0.000	0.000	0.000	0.000
136	A	142	THR	0	0.003	-0.021	36.447	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.004	0.012	31.807	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.917	0.954	32.513	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.005	0.004	33.667	0.003	0.003	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.025	0.013	33.017	0.002	0.002	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.011	0.001	28.254	0.003	0.003	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.010	-0.006	30.453	0.005	0.005	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.006	-0.003	32.752	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	LEU	0	0.014	0.004	27.594	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.842	-0.881	27.952	0.122	0.122	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.002	-0.001	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	ILE	0	-0.024	-0.025	32.131	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	CYS	0	-0.030	-0.011	27.563	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.003	0.001	29.293	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.015	-0.006	31.013	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.002	0.018	29.872	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.026	-0.002	26.297	0.001	0.001	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.045	-0.034	30.604	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	160	THR	0	-0.085	-0.056	33.356	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.885	-0.923	32.079	0.063	0.063	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.036	0.005	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	163	PRO	0	0.000	-0.003	33.286	0.005	0.005	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.017	-0.032	31.432	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.849	-0.916	33.549	0.047	0.047	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.855	-0.954	32.225	0.071	0.071	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.963	-0.974	35.435	0.041	0.041	0.000	0.000	0.000	0.000
162	A	168	TYR	0	-0.030	-0.023	37.218	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.015	0.011	34.332	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.876	0.929	36.464	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.800	-0.885	37.599	0.040	0.040	0.000	0.000	0.000	0.000
166	A	172	VAL	0	-0.051	-0.034	37.743	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.014	-0.006	33.460	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.036	0.034	37.577	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	ARG	1	0.788	0.884	40.665	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.050	-0.012	37.165	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.002	0.004	36.647	0.002	0.002	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.039	-0.018	40.500	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	179	VAL	0	-0.013	0.005	43.337	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)