FMO DATABASE

FMODB ID: MNMRZ

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	OptHSide
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	-1607318.501273
FMO2-HF: Nuclear repulsion	1543071.698783
FMO2-HF: Total energy	-64246.802491
FMO2-MP2: Total energy	-64438.126777

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.
-4.548	2.515	2.009	-2.968	-6.104	0

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 : -0.032 / q_NPA : -0.048

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	0.903	0.965	3.053	-1.595	1.415	0.062	-1.536	-1.536	-0.002
4	A	10	ARG	1	0.997	0.975	2.371	-2.984	-0.438	1.894	-1.013	-3.427	0.004
5	A	11	GLN	0	-0.040	-0.016	2.879	-1.043	0.082	0.053	-0.348	-0.830	-0.002
6	A	12	ARG	1	0.947	0.973	4.438	0.730	0.911	-0.001	-0.029	-0.151	0.000
7	A	13	ILE	0	-0.069	-0.022	6.752	0.172	0.172	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.035	0.021	5.408	0.087	0.087	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.757	-0.870	8.245	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.035	-0.014	10.228	0.055	0.055	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.033	-0.035	11.827	0.036	0.036	0.000	0.000	0.000	0.000
12	A	18	ILE	0	0.016	0.000	11.102	0.022	0.022	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.830	0.906	12.594	0.165	0.165	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.052	-0.036	16.219	0.012	0.012	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.022	-0.007	16.954	0.008	0.008	0.000	0.000	0.000	0.000
16	A	22	GLY	0	0.112	0.091	19.037	0.006	0.006	0.000	0.000	0.000	0.000
17	A	23	GLN	0	-0.011	-0.003	20.767	0.001	0.001	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.841	0.915	21.917	0.033	0.033	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.044	0.028	22.736	0.002	0.002	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.042	-0.038	21.093	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.043	-0.026	22.183	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.010	0.019	22.916	0.000	0.000	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.002	0.026	15.218	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	30	SER	0	0.018	-0.004	18.857	0.004	0.004	0.000	0.000	0.000	0.000
25	A	31	HIS	0	0.044	0.007	14.237	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.943	0.962	16.001	0.023	0.023	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.000	-0.001	18.473	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.048	0.021	12.596	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.061	-0.024	13.769	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.025	-0.014	14.838	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.816	-0.891	15.783	-0.109	-0.109	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.031	-0.008	11.108	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.932	-0.947	12.672	-0.146	-0.146	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.053	-0.036	9.581	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	41	PRO	0	-0.010	-0.008	11.848	0.014	0.014	0.000	0.000	0.000	0.000
36	A	42	LEU	0	0.067	0.021	12.943	0.002	0.002	0.000	0.000	0.000	0.000
37	A	43	GLY	0	0.041	0.020	13.899	0.002	0.002	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.018	-0.008	9.224	0.026	0.026	0.000	0.000	0.000	0.000
39	A	45	THR	0	0.052	0.019	9.485	0.019	0.019	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.002	-0.003	11.041	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	47	TYR	0	-0.130	-0.049	7.871	0.031	0.031	0.000	0.000	0.000	0.000
42	A	48	HIS	0	-0.039	-0.027	3.784	-0.242	-0.041	0.001	-0.042	-0.160	0.000
43	A	49	PHE	0	-0.011	-0.005	6.624	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	50	ALA	0	0.061	0.043	10.941	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	THR	0	-0.038	-0.032	14.201	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.004	-0.013	14.961	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.838	-0.915	15.975	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	54	ASP	-1	-0.763	-0.867	11.506	0.004	0.004	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.021	-0.003	10.826	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	56	MET	0	0.028	0.044	12.158	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.038	-0.005	12.481	0.009	0.009	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.054	-0.034	8.071	0.018	0.018	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.022	-0.024	10.102	0.023	0.023	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.008	0.023	11.959	0.010	0.010	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.787	0.859	10.826	-0.096	-0.096	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.013	0.021	7.961	0.037	0.037	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.034	0.006	11.158	0.018	0.018	0.000	0.000	0.000	0.000
58	A	64	ASN	0	-0.047	-0.035	14.644	0.012	0.012	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.945	-0.980	9.500	0.419	0.419	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.083	-0.042	13.721	0.017	0.017	0.000	0.000	0.000	0.000
61	A	67	PHE	0	0.074	0.035	14.862	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.016	0.008	16.316	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.918	0.952	11.272	-0.251	-0.251	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.011	0.014	17.379	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.009	-0.006	20.547	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	72	ALA	0	-0.036	-0.008	18.865	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.027	-0.003	20.760	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	74	HIS	1	0.717	0.836	22.403	-0.063	-0.063	0.000	0.000	0.000	0.000
69	A	75	PRO	0	0.050	0.009	24.475	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.022	0.003	26.389	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.035	0.043	26.037	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.036	-0.027	27.654	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.926	-0.959	29.811	0.035	0.035	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.032	-0.029	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.940	-0.966	36.066	0.023	0.023	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.060	-0.006	33.724	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.854	-0.938	35.785	0.025	0.025	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.015	0.010	32.131	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.003	-0.018	33.325	0.002	0.002	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.023	0.009	33.976	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.796	-0.893	29.452	0.043	0.043	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.017	-0.013	28.671	0.003	0.003	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.005	0.008	29.395	0.001	0.001	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.936	0.972	27.846	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.043	-0.008	23.948	0.002	0.002	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.017	-0.020	25.214	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.050	0.019	26.910	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.894	-0.939	23.383	0.048	0.048	0.000	0.000	0.000	0.000
89	A	95	TRP	0	-0.051	-0.033	17.899	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.019	0.004	22.682	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	97	GLY	0	-0.013	0.001	25.065	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	98	GLY	0	-0.034	-0.018	22.941	0.003	0.003	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.901	-0.968	22.342	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.914	0.950	22.757	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	101	THR	0	-0.014	0.003	18.088	0.008	0.008	0.000	0.000	0.000	0.000
96	A	102	GLY	0	-0.027	-0.018	17.430	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.037	0.004	18.194	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.888	-0.951	21.364	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.019	-0.017	15.191	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.745	-0.883	19.083	0.054	0.054	0.000	0.000	0.000	0.000
101	A	107	TYR	0	-0.024	-0.027	20.706	0.000	0.000	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.895	-0.951	21.370	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.072	-0.046	17.266	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	110	TYR	0	0.093	0.039	20.747	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.005	0.004	23.728	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.071	-0.044	21.537	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.027	-0.012	21.826	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.042	-0.023	23.348	0.000	0.000	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.822	0.908	25.187	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.809	0.890	19.643	0.000	0.000	0.000	0.000	0.000	0.000
111	A	117	PRO	0	0.026	0.015	23.818	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	ALA	0	-0.036	-0.033	19.588	0.003	0.003	0.000	0.000	0.000	0.000
113	A	119	LEU	0	0.029	0.010	20.903	0.002	0.002	0.000	0.000	0.000	0.000
114	A	120	ARG	1	0.931	0.946	21.272	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	121	PRO	0	-0.023	-0.001	16.035	0.002	0.002	0.000	0.000	0.000	0.000
116	A	122	VAL	0	0.071	0.023	18.078	0.005	0.005	0.000	0.000	0.000	0.000
117	A	123	ALA	0	-0.013	-0.017	19.226	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.019	0.018	22.192	0.002	0.002	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.769	-0.843	14.933	0.105	0.105	0.000	0.000	0.000	0.000
120	A	126	TRP	0	0.025	0.019	19.654	0.006	0.006	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.003	-0.003	20.849	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.941	-0.961	21.455	0.048	0.048	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.020	0.011	21.621	0.000	0.000	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.016	0.009	22.559	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.029	0.011	24.999	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	132	ALA	0	-0.036	-0.009	25.096	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.029	-0.005	24.818	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	134	LEU	0	0.035	-0.012	27.589	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.044	-0.012	30.301	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.054	-0.020	30.258	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.814	0.913	31.616	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.068	-0.045	33.415	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.734	-0.851	36.145	0.024	0.024	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.009	-0.005	34.300	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	THR	0	-0.097	-0.047	34.834	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	THR	0	0.022	-0.019	35.827	0.000	0.000	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.027	0.039	31.351	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	ARG	1	0.928	0.962	31.827	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.006	0.001	32.998	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	LEU	0	-0.011	-0.005	32.103	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.012	-0.006	27.778	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.027	-0.016	29.860	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.017	-0.010	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	LEU	0	0.006	0.015	26.942	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.803	-0.865	26.718	0.026	0.026	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.005	0.014	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	ILE	0	-0.018	-0.022	31.529	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	154	CYS	0	-0.023	-0.016	27.040	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.003	-0.005	28.644	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	156	GLN	0	-0.025	-0.014	30.306	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.012	0.024	29.540	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	158	LEU	0	-0.022	-0.006	25.563	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.069	-0.036	29.889	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	THR	0	-0.101	-0.083	32.555	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.877	-0.913	31.043	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.007	0.022	32.982	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	163	PRO	0	-0.026	-0.013	32.433	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.032	-0.046	30.609	0.000	0.000	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.833	-0.907	32.706	0.012	0.012	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.881	-0.965	31.791	0.026	0.026	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.959	-0.980	34.752	0.013	0.013	0.000	0.000	0.000	0.000
162	A	168	TYR	0	-0.027	-0.013	36.207	0.001	0.001	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.017	0.010	33.591	0.000	0.000	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.893	0.956	35.668	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.810	-0.901	36.929	0.015	0.015	0.000	0.000	0.000	0.000
166	A	172	VAL	0	-0.059	-0.029	37.294	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	LEU	0	0.015	-0.008	32.760	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.004	0.013	36.946	0.001	0.001	0.000	0.000	0.000	0.000
169	A	175	ARG	1	0.796	0.893	39.846	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	176	LEU	0	-0.064	-0.016	36.332	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	177	ILE	0	-0.031	-0.004	35.800	0.001	0.001	0.000	0.000	0.000	0.000
172	A	178	PRO	0	-0.004	-0.005	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	VAL	0	-0.022	-0.002	43.017	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)