FMO DATABASE

FMODB ID: Z66VN

Calculation Name: 4H61-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H61

Chain ID: A

ChEMBL ID:

UniProt ID: Q9US45

Base Structure: X-ray

Registration Date: 2023-06-21

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1278005.301058
FMO2-HF: Nuclear repulsion	1220309.504921
FMO2-HF: Total energy	-57695.796136
FMO2-MP2: Total energy	-57860.151533

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:8:HIS)

Summations of interaction energy for fragment #1(A:8: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.
-3.951	-0.403	1.989	-1.74	-3.797	-0.005

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.009

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	10	ASP	-1	-0.816	-0.882	3.034	-8.328	-5.664	1.939	-1.554	-3.049	-0.004
4	A	11	LEU	0	-0.010	-0.017	2.947	0.043	0.927	0.050	-0.186	-0.748	-0.001
5	A	12	THR	0	-0.079	-0.084	5.901	0.883	0.883	0.000	0.000	0.000	0.000
6	A	13	SER	0	-0.052	-0.018	8.657	0.590	0.590	0.000	0.000	0.000	0.000
7	A	14	ILE	0	-0.018	0.003	7.178	0.297	0.297	0.000	0.000	0.000	0.000
8	A	15	GLN	0	-0.018	-0.021	10.522	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	16	TRP	0	0.009	0.002	10.972	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.941	0.956	13.032	0.499	0.499	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.018	0.016	14.424	0.045	0.045	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.024	0.006	17.785	0.011	0.011	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.818	-0.923	18.708	-0.296	-0.296	0.000	0.000	0.000	0.000
14	A	21	TRP	0	-0.008	-0.005	19.468	0.004	0.004	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.001	-0.003	21.156	0.013	0.013	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.029	-0.019	23.467	0.025	0.025	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.023	-0.001	24.318	0.023	0.023	0.000	0.000	0.000	0.000
18	A	25	MET	0	-0.032	-0.006	23.107	0.022	0.022	0.000	0.000	0.000	0.000
19	A	26	GLY	0	-0.020	-0.003	26.621	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	27	GLY	0	-0.013	-0.008	26.409	0.004	0.004	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.052	-0.027	20.636	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.954	0.977	24.720	0.337	0.337	0.000	0.000	0.000	0.000
23	A	30	THR	0	0.035	0.030	24.489	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.898	-0.957	24.519	-0.365	-0.365	0.000	0.000	0.000	0.000
25	A	32	ASN	0	0.040	0.017	23.332	-0.025	-0.025	0.000	0.000	0.000	0.000
26	A	33	VAL	0	0.029	0.024	19.217	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.015	-0.026	17.131	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.920	-0.945	17.151	-0.497	-0.497	0.000	0.000	0.000	0.000
29	A	36	TYR	0	-0.030	-0.049	17.341	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	37	PHE	0	-0.026	-0.027	11.172	-0.100	-0.100	0.000	0.000	0.000	0.000
31	A	38	SER	0	-0.005	-0.007	12.714	-0.237	-0.237	0.000	0.000	0.000	0.000
32	A	39	GLN	0	-0.052	-0.008	12.991	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	40	SER	0	-0.022	-0.011	10.882	-0.114	-0.114	0.000	0.000	0.000	0.000
34	A	41	PRO	0	-0.013	-0.018	5.721	0.010	0.010	0.000	0.000	0.000	0.000
35	A	42	PHE	0	-0.047	-0.023	5.519	-1.695	-1.695	0.000	0.000	0.000	0.000
36	A	43	TYR	0	-0.079	-0.021	7.686	0.064	0.064	0.000	0.000	0.000	0.000
37	A	44	SER	0	-0.003	-0.006	7.977	-0.347	-0.347	0.000	0.000	0.000	0.000
38	A	45	HIS	0	0.062	0.015	9.619	0.118	0.118	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.924	0.960	8.913	0.640	0.640	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.057	-0.011	13.319	0.104	0.104	0.000	0.000	0.000	0.000
41	A	48	ASN	0	0.048	0.004	14.879	0.071	0.071	0.000	0.000	0.000	0.000
42	A	49	ASN	0	0.032	0.016	16.227	0.016	0.016	0.000	0.000	0.000	0.000
43	A	50	GLU	-1	-0.763	-0.869	15.229	-0.475	-0.475	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.066	-0.017	17.400	0.070	0.070	0.000	0.000	0.000	0.000
45	A	52	LEU	0	0.036	-0.006	20.117	0.048	0.048	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.924	0.985	16.980	0.487	0.487	0.000	0.000	0.000	0.000
47	A	54	MET	0	-0.012	-0.014	19.751	0.045	0.045	0.000	0.000	0.000	0.000
48	A	55	GLN	0	0.008	0.003	22.702	0.044	0.044	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.057	-0.034	25.256	0.019	0.019	0.000	0.000	0.000	0.000
50	A	57	GLN	0	0.033	-0.003	22.056	0.039	0.039	0.000	0.000	0.000	0.000
51	A	58	PHE	0	-0.058	-0.016	26.089	0.023	0.023	0.000	0.000	0.000	0.000
52	A	59	ASN	0	-0.041	-0.019	27.713	0.034	0.034	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.030	-0.001	29.866	0.006	0.006	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.012	-0.006	30.227	0.004	0.004	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.856	-0.911	29.729	-0.249	-0.249	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.057	-0.038	26.367	0.006	0.006	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.021	0.020	29.792	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.870	-0.937	28.389	-0.369	-0.369	0.000	0.000	0.000	0.000
59	A	66	LEU	0	0.067	0.030	20.947	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	67	ASN	0	0.009	-0.012	24.230	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	68	SER	0	-0.071	-0.035	25.810	0.008	0.008	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.050	0.013	25.799	0.009	0.009	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.039	-0.021	20.668	0.001	0.001	0.000	0.000	0.000	0.000
64	A	71	LYS	1	0.928	0.974	24.035	0.302	0.302	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.954	0.984	26.659	0.249	0.249	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.040	-0.002	22.629	0.017	0.017	0.000	0.000	0.000	0.000
67	A	74	THR	0	0.007	0.007	22.126	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	75	GLY	0	0.048	0.032	18.179	0.021	0.021	0.000	0.000	0.000	0.000
69	A	76	ILE	0	-0.045	-0.034	11.996	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	77	GLN	0	-0.021	-0.019	15.337	0.049	0.049	0.000	0.000	0.000	0.000
71	A	78	PHE	0	-0.004	-0.017	10.389	-0.142	-0.142	0.000	0.000	0.000	0.000
72	A	79	VAL	0	0.048	0.031	16.386	0.093	0.093	0.000	0.000	0.000	0.000
73	A	80	ILE	0	0.041	0.016	18.968	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	81	ILE	0	-0.034	-0.021	20.109	0.041	0.041	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.029	-0.021	22.871	0.032	0.032	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.858	-0.931	23.606	-0.467	-0.467	0.000	0.000	0.000	0.000
77	A	84	ARG	1	0.874	0.932	25.881	0.424	0.424	0.000	0.000	0.000	0.000
78	A	85	PRO	0	0.042	0.061	27.414	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	86	PRO	0	0.006	-0.010	27.751	0.015	0.015	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.007	-0.008	25.752	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.003	-0.005	22.290	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	89	TRP	0	0.030	0.007	20.928	0.031	0.031	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.040	-0.016	18.696	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.024	0.024	15.317	0.051	0.051	0.000	0.000	0.000	0.000
85	A	92	GLN	0	-0.016	-0.016	16.038	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.928	0.991	8.550	2.688	2.688	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.007	-0.015	14.211	0.001	0.001	0.000	0.000	0.000	0.000
88	A	95	ASN	0	0.002	-0.011	16.137	0.004	0.004	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.836	0.933	17.529	0.486	0.486	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.000	-0.003	20.748	0.017	0.017	0.000	0.000	0.000	0.000
91	A	98	ASN	0	0.064	0.023	23.320	0.032	0.032	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.893	-0.939	25.903	-0.281	-0.281	0.000	0.000	0.000	0.000
93	A	100	ASN	0	-0.042	-0.025	28.472	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.908	-0.940	25.395	-0.368	-0.368	0.000	0.000	0.000	0.000
95	A	102	VAL	0	-0.002	-0.010	20.429	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.956	0.987	15.919	0.871	0.871	0.000	0.000	0.000	0.000
97	A	104	PRO	0	0.012	0.007	17.772	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	105	LEU	0	-0.102	-0.052	12.486	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	106	THR	0	0.003	-0.014	9.794	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	107	VAL	0	0.010	0.013	13.214	0.107	0.107	0.000	0.000	0.000	0.000
101	A	108	TYR	0	0.033	0.015	8.852	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	109	PHE	0	-0.023	-0.018	14.340	0.157	0.157	0.000	0.000	0.000	0.000
103	A	110	VAL	0	0.045	0.021	15.983	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	111	CYS	0	0.015	0.004	18.218	0.095	0.095	0.000	0.000	0.000	0.000
105	A	112	ASN	0	0.012	0.004	20.422	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.906	-0.959	20.064	-0.405	-0.405	0.000	0.000	0.000	0.000
107	A	114	ASN	0	0.010	0.033	16.925	0.017	0.017	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.034	-0.004	12.530	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	116	TYR	0	0.044	0.011	11.748	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	117	MET	0	-0.043	-0.002	8.557	-0.112	-0.112	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.002	0.014	12.159	0.156	0.156	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.045	0.008	14.563	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	120	ASN	0	0.045	0.010	14.233	0.151	0.151	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.044	0.014	16.065	0.039	0.039	0.000	0.000	0.000	0.000
115	A	122	TYR	0	0.061	0.028	18.390	0.074	0.074	0.000	0.000	0.000	0.000
116	A	123	THR	0	0.018	0.009	15.618	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.032	-0.008	18.154	0.076	0.076	0.000	0.000	0.000	0.000
118	A	125	LEU	0	-0.012	-0.010	20.551	0.063	0.063	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.048	0.034	20.373	0.050	0.050	0.000	0.000	0.000	0.000
120	A	127	THR	0	-0.045	-0.023	19.558	0.063	0.063	0.000	0.000	0.000	0.000
121	A	128	ARG	1	0.969	0.986	22.482	0.532	0.532	0.000	0.000	0.000	0.000
122	A	129	MET	0	0.024	0.027	25.207	0.043	0.043	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.002	-0.007	22.686	0.030	0.030	0.000	0.000	0.000	0.000
124	A	131	ASN	0	0.008	-0.002	24.117	0.034	0.034	0.000	0.000	0.000	0.000
125	A	132	ALA	0	0.014	0.016	27.451	0.030	0.030	0.000	0.000	0.000	0.000
126	A	133	THR	0	-0.014	-0.006	29.432	0.028	0.028	0.000	0.000	0.000	0.000
127	A	134	TYR	0	0.013	-0.017	25.047	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	CYS	0	-0.087	-0.040	30.498	0.022	0.022	0.000	0.000	0.000	0.000
129	A	136	PHE	0	0.019	0.013	32.873	0.019	0.019	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.055	0.007	32.047	0.007	0.007	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.918	0.961	29.187	0.325	0.325	0.000	0.000	0.000	0.000
132	A	139	ALA	0	-0.046	-0.010	35.535	0.015	0.015	0.000	0.000	0.000	0.000
133	A	140	LEU	0	0.001	-0.004	38.380	0.012	0.012	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.070	-0.030	37.250	0.010	0.010	0.000	0.000	0.000	0.000
135	A	142	LYS	1	0.932	0.959	40.117	0.181	0.181	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.052	-0.018	42.600	0.006	0.006	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.948	-0.947	44.966	-0.118	-0.118	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)