FMO DATABASE

FMODB ID: 4JVNN

Calculation Name: 1WHI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WHI

Chain ID: A

ChEMBL ID:

UniProt ID: P04450

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	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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-992409.527636
FMO2-HF: Nuclear repulsion	946029.213798
FMO2-HF: Total energy	-46380.313838
FMO2-MP2: Total energy	-46516.666195

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:1:MET)

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

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.
-21.404	-31.646	36.641	-12.212	-14.187	0.056

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.064

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

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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	3	GLN	0	0.018	-0.006	3.249	-0.224	2.520	0.024	-1.210	-1.559	0.003
4	A	4	GLN	0	-0.017	-0.022	5.960	0.463	0.463	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.869	-0.932	8.635	-2.131	-2.131	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.028	0.003	6.139	-0.834	-0.834	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.924	0.961	7.999	1.769	1.769	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.017	-0.006	7.435	-0.301	-0.301	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.929	0.951	10.977	0.933	0.933	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.002	0.007	13.838	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.004	0.011	15.783	0.057	0.057	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.766	-0.870	17.678	-0.385	-0.385	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.051	0.020	21.041	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.041	-0.042	21.774	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.036	0.018	23.679	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.045	-0.014	19.714	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.874	0.909	19.375	0.447	0.447	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.824	-0.895	13.790	-1.014	-1.014	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.020	-0.007	13.288	0.084	0.084	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	0.007	11.893	-0.184	-0.184	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.006	-0.001	8.971	0.245	0.245	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.018	-0.004	11.722	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.960	0.970	11.366	0.884	0.884	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.016	0.018	7.356	0.026	0.026	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.030	-0.008	10.801	0.161	0.161	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.037	-0.003	12.300	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.029	0.022	13.899	0.100	0.100	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.016	0.005	13.367	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.048	0.026	11.591	0.053	0.053	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.768	0.866	7.041	1.020	1.020	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.948	0.970	6.008	1.464	1.464	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.006	0.002	2.455	-3.220	-1.190	3.216	-1.353	-3.893	-0.015
33	A	33	ALA	0	-0.009	0.001	4.321	1.030	1.253	-0.001	-0.022	-0.200	0.000
34	A	34	ASN	0	-0.053	-0.045	4.533	-0.852	-0.701	-0.001	-0.025	-0.125	0.000
35	A	35	ILE	0	0.015	-0.006	6.355	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.002	0.004	10.007	0.114	0.114	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.783	-0.854	7.588	-0.973	-0.973	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.007	-0.006	10.909	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.014	-0.008	9.453	-0.147	-0.147	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.002	0.004	12.573	0.188	0.188	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.026	0.009	13.804	-0.205	-0.205	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.040	0.016	15.461	0.132	0.132	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.009	0.000	17.055	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.886	0.947	15.316	0.924	0.924	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.838	-0.919	18.546	-0.424	-0.424	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.050	0.011	20.376	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.025	-0.001	23.200	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.045	0.020	26.620	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.044	0.021	29.635	0.011	0.011	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.019	0.007	28.956	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.021	0.016	27.453	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.029	-0.004	22.458	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.876	0.930	25.567	0.320	0.320	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.898	0.945	22.748	0.452	0.452	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.018	0.012	22.028	0.036	0.036	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.032	0.024	23.113	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.035	0.014	19.345	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.047	-0.022	17.713	0.075	0.075	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.896	0.931	17.235	0.411	0.411	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.022	0.004	14.472	0.074	0.074	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.006	0.022	13.952	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.002	-0.001	7.847	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.008	-0.014	11.219	0.173	0.173	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.743	0.856	11.098	0.358	0.358	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.008	-0.007	5.561	-0.150	-0.150	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.921	0.958	6.182	0.367	0.367	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.844	0.891	2.025	-21.020	-36.504	33.404	-9.601	-8.319	0.068
68	A	68	GLY	0	0.057	0.017	5.509	0.182	0.182	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.055	-0.014	7.366	0.613	0.613	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.947	0.983	10.057	-1.181	-1.181	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.792	0.861	12.634	-0.585	-0.585	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.003	-0.019	15.754	0.053	0.053	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.810	-0.875	18.330	0.595	0.595	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.008	0.003	18.114	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.067	-0.051	17.665	0.083	0.083	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.026	-0.008	11.681	0.167	0.167	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.000	0.016	12.969	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.915	0.954	9.480	-1.288	-1.288	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.015	0.005	10.275	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.833	-0.912	10.827	0.182	0.182	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.829	-0.908	10.304	-0.560	-0.560	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.012	-0.016	4.677	0.660	0.754	-0.001	-0.001	-0.091	0.000
83	A	83	ALA	0	0.004	0.015	8.578	-0.148	-0.148	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.055	-0.028	11.242	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.043	0.031	13.351	0.077	0.077	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.013	-0.002	17.036	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.062	-0.025	17.982	0.064	0.064	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.833	0.906	20.865	0.219	0.219	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.816	-0.906	22.590	-0.420	-0.420	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.813	-0.873	23.730	-0.230	-0.230	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.827	0.892	19.950	0.214	0.214	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.052	-0.045	21.724	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.005	0.002	21.926	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.902	0.942	22.681	0.420	0.420	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.014	0.025	23.547	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.014	-0.017	25.047	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.892	0.939	25.601	0.160	0.160	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.023	0.015	19.647	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.011	0.004	20.165	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.061	0.036	18.786	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.043	0.031	17.413	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.019	-0.009	16.053	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.024	0.013	13.693	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.956	0.970	15.832	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.743	-0.842	13.287	0.429	0.429	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.003	0.010	14.321	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.930	0.958	16.817	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.827	-0.898	16.239	0.145	0.145	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.821	0.899	12.588	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.819	-0.892	17.494	-0.167	-0.167	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.025	0.017	15.553	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.017	-0.002	20.513	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.940	0.967	23.939	0.127	0.127	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.029	0.017	18.723	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.007	0.001	19.768	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.060	-0.027	22.799	0.014	0.014	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.046	-0.035	24.231	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.006	0.004	20.893	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.032	-0.010	21.759	0.021	0.021	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.845	-0.921	21.970	0.152	0.152	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.017	0.001	20.291	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.015	0.021	18.111	0.089	0.089	0.000	0.000	0.000	0.000

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