FMO DATABASE

FMODB ID: 7GVRK

Calculation Name: 1T1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3M0

Base Structure: X-ray

Registration Date: 2023-06-20

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1024379.849324
FMO2-HF: Nuclear repulsion	975808.811096
FMO2-HF: Total energy	-48571.038229
FMO2-MP2: Total energy	-48710.228803

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-76.818	-75.35	-0.01	-0.474	-0.984	0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.941

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	2	ARG	1	0.745	0.813	3.817	37.068	38.536	-0.010	-0.474	-0.984	0.001
4	A	3	LYS	1	0.936	0.969	5.930	35.000	35.000	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.042	0.019	8.614	0.970	0.970	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.033	0.033	11.746	0.980	0.980	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.020	-0.022	15.438	-0.323	-0.323	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.038	0.026	16.850	0.854	0.854	0.000	0.000	0.000	0.000
9	A	8	CYS	0	-0.010	-0.017	20.196	-0.272	-0.272	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.048	0.000	22.989	0.419	0.419	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.025	-0.012	26.613	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.026	0.004	28.888	0.242	0.242	0.000	0.000	0.000	0.000
13	A	12	HIS	0	0.046	0.015	32.521	0.028	0.028	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.074	-0.039	35.049	0.079	0.079	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.822	-0.914	37.557	-8.091	-8.091	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.036	0.008	36.257	-0.274	-0.274	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.829	-0.896	35.358	-9.263	-9.263	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.019	-0.012	32.372	-0.322	-0.322	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.059	-0.021	31.413	-0.390	-0.390	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.738	-0.847	30.305	-10.504	-10.504	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.061	-0.052	30.036	-0.549	-0.549	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.810	0.909	27.265	9.933	9.933	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.017	0.024	25.710	-0.629	-0.629	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.789	0.881	25.308	10.071	10.071	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.009	0.010	24.339	-0.469	-0.469	0.000	0.000	0.000	0.000
26	A	25	CYS	0	0.014	-0.009	20.780	-0.778	-0.778	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.011	0.012	20.456	-1.079	-1.079	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.846	-0.917	20.672	-15.560	-15.560	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.005	0.010	16.398	-0.877	-0.877	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.035	0.007	16.191	-1.416	-1.416	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.015	-0.005	15.886	-1.241	-1.241	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.058	-0.028	13.553	-0.826	-0.826	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.022	0.023	10.671	-1.818	-1.818	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.004	-0.008	11.377	-2.280	-2.280	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.820	0.901	12.550	16.783	16.783	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.052	-0.018	8.632	-0.886	-0.886	0.000	0.000	0.000	0.000
37	A	36	GLY	0	-0.017	-0.002	8.044	-4.477	-4.477	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.003	0.005	4.801	-3.799	-3.799	0.000	0.000	0.000	0.000
39	A	38	VAL	0	-0.013	-0.005	8.523	2.848	2.848	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.005	-0.003	10.790	-0.658	-0.658	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.024	0.020	13.606	0.899	0.899	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.005	-0.025	16.846	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.002	-0.002	19.132	0.636	0.636	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.048	0.012	22.032	0.507	0.507	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.039	-0.027	21.825	0.192	0.192	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.017	-0.004	22.703	0.242	0.242	0.000	0.000	0.000	0.000
47	A	46	SER	0	0.009	-0.010	24.634	0.565	0.565	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.039	0.042	27.343	0.461	0.461	0.000	0.000	0.000	0.000
49	A	48	PRO	0	-0.013	-0.019	27.780	0.416	0.416	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.032	0.016	27.720	0.316	0.316	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.027	0.002	30.085	0.418	0.418	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.052	-0.011	33.147	0.328	0.328	0.000	0.000	0.000	0.000
53	A	52	CYS	0	-0.113	-0.058	34.459	0.282	0.282	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.019	0.002	33.774	0.127	0.127	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.005	-0.001	37.500	0.031	0.031	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.913	-0.958	39.908	-7.746	-7.746	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.056	-0.014	37.236	0.124	0.124	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.836	-0.920	39.751	-7.869	-7.869	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.950	0.956	35.032	8.251	8.251	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.029	-0.010	35.240	-0.293	-0.293	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.005	0.008	35.987	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.015	0.011	32.197	-0.185	-0.185	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.003	-0.001	31.325	-0.275	-0.275	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.925	0.953	31.068	8.137	8.137	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.001	0.005	32.286	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	65	TRP	0	0.009	-0.007	25.473	-0.334	-0.334	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.038	0.012	27.249	-0.404	-0.404	0.000	0.000	0.000	0.000
68	A	67	PRO	0	-0.008	-0.007	26.653	-0.364	-0.364	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.005	0.006	24.699	-0.318	-0.318	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.738	-0.876	22.951	-12.401	-12.401	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.014	0.000	21.700	-0.642	-0.642	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.003	0.014	19.809	-0.451	-0.451	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.015	-0.019	17.842	-0.420	-0.420	0.000	0.000	0.000	0.000
74	A	73	MET	0	-0.051	-0.030	17.080	-0.744	-0.744	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.898	-0.938	17.097	-14.597	-14.597	0.000	0.000	0.000	0.000
76	A	75	HIS	1	0.782	0.898	15.563	14.527	14.527	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.082	-0.028	12.475	-1.245	-1.245	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.905	-0.977	8.386	-23.026	-23.026	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.827	-0.867	7.781	-31.625	-31.625	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.034	0.005	11.966	0.399	0.399	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.008	-0.003	10.792	-0.337	-0.337	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.016	-0.007	15.114	0.749	0.749	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.015	0.001	18.825	-0.174	-0.174	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.805	-0.882	20.246	-13.833	-13.833	0.000	0.000	0.000	0.000
85	A	84	LEU	0	0.000	0.009	22.753	0.412	0.412	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.040	-0.009	25.646	0.106	0.106	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.031	0.009	29.170	0.078	0.078	0.000	0.000	0.000	0.000
88	A	87	TRP	0	0.022	0.011	23.961	0.196	0.196	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.959	0.989	26.361	11.040	11.040	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.909	-0.948	28.380	-9.397	-9.397	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.046	-0.009	26.550	0.325	0.325	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.024	-0.002	28.199	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	92	GLY	0	0.017	0.010	26.220	-0.103	-0.103	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.061	0.029	22.657	-0.195	-0.195	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.858	0.929	23.557	9.907	9.907	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.798	0.879	24.896	11.588	11.588	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.803	-0.900	20.401	-13.221	-13.221	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.007	-0.019	20.132	-0.312	-0.312	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.941	-0.963	20.939	-11.819	-11.819	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.040	-0.018	18.564	0.146	0.146	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.002	-0.011	14.345	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.926	-0.957	17.989	-15.580	-15.580	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.022	-0.011	19.641	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.043	-0.014	19.098	0.276	0.276	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.044	-0.012	17.568	-0.421	-0.421	0.000	0.000	0.000	0.000
106	A	105	GLN	0	-0.063	-0.026	13.254	-0.465	-0.465	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.830	0.893	8.395	27.335	27.335	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.056	0.025	13.135	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.060	-0.032	13.491	-0.788	-0.788	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.011	0.020	15.424	0.550	0.550	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.006	-0.024	12.892	-1.283	-1.283	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.080	-0.085	16.190	-0.856	-0.856	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.876	-0.931	15.872	-16.676	-16.676	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.019	-0.019	11.106	-0.829	-0.829	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.806	-0.863	11.522	-19.020	-19.020	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.032	-0.030	11.130	-2.004	-2.004	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.813	-0.869	7.266	-31.713	-31.713	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.057	-0.030	7.477	-4.807	-4.807	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.805	0.907	9.921	22.650	22.650	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)