FMO DATABASE

FMODB ID: 5J64Z

Calculation Name: 3UID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UID

Chain ID: A

ChEMBL ID:

UniProt ID: A0R731

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1574820.926291
FMO2-HF: Nuclear repulsion	1512678.454675
FMO2-HF: Total energy	-62142.471616
FMO2-MP2: Total energy	-62326.621208

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-18.184	-13.219	18.441	-10.481	-12.922	-0.068

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.006

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	4	THR	0	-0.062	-0.038	3.279	-2.806	0.565	0.062	-1.663	-1.770	0.005
4	A	5	ASP	-1	-0.959	-0.981	5.443	0.219	0.219	0.000	0.000	0.000	0.000
5	A	6	VAL	0	-0.002	0.004	8.905	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.965	0.985	11.219	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.027	0.013	14.900	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.935	-0.973	18.101	0.069	0.069	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.003	-0.028	20.806	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.939	-0.958	24.075	0.044	0.044	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.056	-0.012	22.679	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.031	0.004	23.844	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.000	-0.016	19.230	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.005	0.001	14.451	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.020	-0.013	13.173	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.003	0.002	8.118	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.007	-0.005	8.106	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.018	0.010	4.224	-0.563	-0.348	0.000	-0.077	-0.138	0.000
19	A	20	GLU	-1	-0.946	-0.975	3.462	-1.838	-0.753	0.023	-0.351	-0.757	0.002
20	A	21	PHE	0	0.046	0.022	2.507	2.872	3.160	3.662	-1.342	-2.608	-0.012
21	A	22	ALA	0	-0.006	-0.007	4.715	-0.083	0.000	-0.001	-0.005	-0.076	0.000
22	A	23	ALA	0	-0.017	-0.019	6.448	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.025	0.016	9.674	0.086	0.086	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.111	0.067	12.089	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.025	-0.020	13.375	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.858	0.930	11.417	0.260	0.260	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.048	0.019	7.779	-0.051	-0.051	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.045	0.035	11.263	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.009	-0.026	14.677	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.055	-0.007	10.036	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.061	0.022	10.456	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.011	0.005	15.569	0.010	0.010	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.811	-0.893	17.557	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.025	0.018	17.821	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.864	0.910	19.136	0.103	0.103	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.057	-0.032	14.323	-0.052	-0.052	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.034	0.038	14.127	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.833	-0.917	14.924	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.917	0.971	13.468	0.267	0.267	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.053	-0.038	10.011	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	42	TRP	0	0.030	-0.002	11.189	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.005	0.023	13.626	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.033	-0.003	12.349	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.042	-0.043	14.393	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.073	-0.067	16.223	0.012	0.012	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.035	0.021	15.438	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.002	0.011	16.845	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.046	0.039	17.262	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.072	-0.036	19.191	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.017	-0.004	18.908	0.005	0.005	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.075	-0.040	21.784	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.917	-0.943	25.508	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	54	HIS	0	-0.058	-0.067	19.377	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.927	-0.943	24.388	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.004	0.008	19.169	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.921	0.933	23.357	0.022	0.022	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.028	-0.014	26.181	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.023	-0.009	27.909	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.011	0.026	27.367	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.918	0.944	26.187	0.029	0.029	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.005	0.003	20.351	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.014	0.019	23.679	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.019	-0.011	20.115	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.016	0.001	21.997	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	MET	0	-0.010	0.000	15.041	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.036	-0.009	18.359	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.045	0.014	17.694	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.054	0.024	16.383	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	ASH	0	-0.104	-0.110	18.041	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.018	-0.014	20.730	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.901	-0.899	22.311	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.841	0.929	22.368	0.057	0.057	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.006	-0.005	17.591	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.030	0.007	22.949	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.043	0.023	22.428	0.005	0.005	0.000	0.000	0.000	0.000
76	A	77	TYR	0	-0.059	-0.030	23.412	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	TRP	0	-0.005	-0.003	15.956	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.917	-0.969	23.271	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.005	-0.005	21.941	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.014	-0.018	24.718	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.018	-0.011	24.158	0.002	0.002	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.046	-0.024	21.798	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.958	-0.973	21.582	0.020	0.020	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.942	-0.934	19.767	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.055	-0.043	16.849	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	HIS	0	0.007	-0.035	16.383	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.007	-0.008	16.730	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.024	-0.009	15.548	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.003	0.003	19.072	0.010	0.010	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.017	-0.008	17.080	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.007	0.006	22.364	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.839	-0.921	20.688	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.025	0.022	22.814	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.028	0.014	20.679	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.028	-0.023	25.218	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.840	-0.927	27.228	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.873	-0.948	28.793	-0.054	-0.054	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.979	-0.985	29.946	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.084	-0.052	25.268	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.025	-0.006	29.732	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.012	-0.011	29.886	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.007	0.005	28.601	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.020	-0.005	27.163	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.956	-0.973	30.474	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.029	-0.012	25.154	0.003	0.003	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.051	-0.017	28.016	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.002	-0.007	25.748	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.013	0.025	20.993	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.041	-0.032	23.169	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.010	-0.002	18.082	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.013	-0.002	18.454	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.002	0.009	14.080	0.016	0.016	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.003	0.004	14.251	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.043	-0.020	10.887	0.043	0.043	0.000	0.000	0.000	0.000
115	A	116	THR	0	-0.005	-0.011	12.284	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.842	-0.919	11.745	0.128	0.128	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.025	-0.017	8.643	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.900	-0.945	9.533	0.233	0.233	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.103	-0.045	11.382	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.017	-0.004	8.440	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.017	-0.028	7.648	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.941	0.991	6.989	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.018	-0.017	7.992	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.016	-0.007	9.211	0.069	0.069	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.037	-0.034	8.084	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.024	0.011	13.187	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.060	0.042	16.424	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.020	-0.022	18.493	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.008	-0.006	18.838	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.002	0.000	24.206	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.002	-0.012	27.093	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.057	0.031	26.215	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.916	-0.967	26.151	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.006	0.008	26.205	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.027	-0.008	19.635	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.045	-0.024	21.919	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.045	0.019	23.118	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.024	0.001	19.028	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.059	-0.044	17.197	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.913	-0.950	18.985	0.004	0.004	0.000	0.000	0.000	0.000
141	A	142	MET	0	-0.103	-0.035	20.685	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.041	0.032	17.009	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	144	VAL	0	-0.018	-0.007	14.899	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	145	ILE	0	0.025	0.003	10.986	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.932	-0.962	10.591	-0.066	-0.066	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.033	0.021	10.630	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.001	-0.004	10.069	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.014	-0.022	6.407	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.052	-0.014	5.891	-0.219	-0.219	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.056	0.030	7.691	-0.133	-0.133	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.005	0.002	2.481	-0.519	-0.126	0.685	-0.381	-0.698	0.001
152	A	153	ASN	0	0.018	0.000	3.254	-1.972	-0.916	0.043	-0.283	-0.816	-0.002
153	A	154	GLN	0	-0.058	-0.019	4.605	-0.074	-0.053	-0.001	-0.006	-0.013	0.000
154	A	155	ILE	0	-0.008	-0.007	5.823	0.085	0.085	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.821	-0.906	1.953	-14.016	-15.633	13.969	-6.349	-6.002	-0.062
156	A	157	ALA	0	-0.073	-0.036	4.677	0.572	0.642	-0.001	-0.024	-0.044	0.000
157	A	158	LEU	0	-0.068	-0.029	8.173	0.222	0.222	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.068	-0.024	5.587	0.221	0.221	0.000	0.000	0.000	0.000
159	A	160	THR	0	0.000	0.010	8.697	0.149	0.149	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.019	-0.009	10.679	0.012	0.012	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.086	-0.039	12.351	0.057	0.057	0.000	0.000	0.000	0.000
162	A	163	HIS	0	0.028	0.014	11.928	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.004	0.000	8.715	0.082	0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)