FMO DATABASE

FMODB ID: MN14Z

Calculation Name: 2OHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OHW

Chain ID: A

ChEMBL ID:

UniProt ID: O32092

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	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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1185065.294292
FMO2-HF: Nuclear repulsion	1133766.27391
FMO2-HF: Total energy	-51299.020381
FMO2-MP2: Total energy	-51450.310587

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-69.077	-66.741	18.921	-10.399	-10.856	0.114

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.825 / q_NPA : -0.912

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	5	LYS	1	0.763	0.865	1.836	-141.277	-141.030	18.746	-9.793	-9.199	0.114
4	A	6	MET	0	-0.008	0.000	2.737	-7.783	-6.298	0.177	-0.525	-1.137	0.000
5	A	7	ASP	-1	-0.840	-0.925	4.345	23.419	23.817	-0.001	-0.069	-0.327	0.000
6	A	8	LEU	0	-0.028	-0.011	6.258	-3.089	-3.089	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.026	-0.030	7.626	-2.809	-2.809	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.002	-0.010	6.944	-2.676	-2.676	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.027	0.000	10.043	-2.217	-2.217	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.022	-0.025	12.091	-1.051	-1.051	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.003	-0.008	13.485	-0.881	-0.881	0.000	0.000	0.000	0.000
12	A	14	MET	0	-0.057	-0.014	11.445	-0.509	-0.509	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.036	0.029	13.370	-1.042	-1.042	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.032	0.020	13.684	1.135	1.135	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.027	-0.006	13.582	0.221	0.221	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.024	0.015	7.272	1.105	1.105	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.851	-0.916	4.547	68.270	68.476	-0.001	-0.012	-0.193	0.000
18	A	20	THR	0	-0.048	-0.049	8.146	-5.078	-5.078	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.852	0.895	10.447	-20.507	-20.507	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.002	-0.011	10.944	-0.887	-0.887	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.764	-0.843	7.005	41.688	41.688	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.786	-0.892	9.466	19.971	19.971	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.862	0.930	12.194	-18.503	-18.503	0.000	0.000	0.000	0.000
24	A	26	HIS	0	0.012	0.011	10.111	-2.416	-2.416	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.028	0.039	8.922	-0.619	-0.619	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.017	-0.026	11.013	-1.656	-1.656	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.005	-0.001	14.590	-1.177	-1.177	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.067	0.031	15.834	-1.036	-1.036	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.074	-0.032	17.486	-0.629	-0.629	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.025	-0.010	16.214	1.012	1.012	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.863	0.917	14.447	-18.812	-18.812	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.850	-0.921	16.534	15.420	15.420	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.830	0.912	19.811	-14.503	-14.503	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.030	0.009	16.828	-0.683	-0.683	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.042	-0.018	20.203	-0.093	-0.093	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.008	-0.019	21.027	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.001	0.009	16.617	0.051	0.051	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.015	0.007	18.675	-0.264	-0.264	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.071	0.022	15.005	0.144	0.144	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.883	0.914	15.186	-15.755	-15.755	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.010	0.005	17.503	-0.636	-0.636	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.012	-0.019	19.353	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.056	-0.029	20.792	-0.592	-0.592	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.034	-0.015	20.565	-0.498	-0.498	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.841	0.952	23.962	-10.753	-10.753	0.000	0.000	0.000	0.000
46	A	48	SER	0	0.017	0.001	26.010	-0.125	-0.125	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.931	0.973	29.691	-8.494	-8.494	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.051	0.032	28.218	0.252	0.252	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.056	-0.071	23.751	-0.278	-0.278	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.869	0.914	27.876	-8.490	-8.490	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.816	-0.924	26.222	10.274	10.274	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.042	0.016	25.381	0.120	0.120	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.816	-0.862	26.994	8.385	8.385	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.056	-0.040	29.841	-0.493	-0.493	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.767	-0.869	25.748	10.570	10.570	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.018	-0.012	27.686	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.845	0.935	30.344	-8.489	-8.489	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.046	-0.018	31.969	-0.521	-0.521	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.031	0.001	30.010	0.093	0.093	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.010	-0.004	31.043	-0.510	-0.510	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.045	-0.020	30.793	0.075	0.075	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.028	0.017	26.717	0.393	0.393	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.070	-0.037	25.540	-0.433	-0.433	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.004	0.001	24.151	0.392	0.392	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.036	-0.012	20.210	-0.334	-0.334	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.009	-0.005	21.746	0.170	0.170	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.039	0.015	15.832	-0.439	-0.439	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.016	-0.001	19.727	-0.470	-0.470	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.834	-0.901	16.471	15.217	15.217	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.104	-0.036	20.061	-0.317	-0.317	0.000	0.000	0.000	0.000
71	A	73	GLN	0	0.074	0.041	22.463	-0.461	-0.461	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.060	0.019	26.117	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	75	GLN	0	0.010	-0.022	28.766	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.032	-0.009	24.857	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.061	0.020	24.575	-0.063	-0.063	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.021	0.005	26.861	-0.137	-0.137	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.013	-0.006	30.031	-0.270	-0.270	0.000	0.000	0.000	0.000
78	A	80	TYR	0	0.056	0.008	25.764	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.015	0.030	28.726	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.028	-0.004	30.795	-0.317	-0.317	0.000	0.000	0.000	0.000
81	A	83	MET	0	-0.075	-0.023	28.690	-0.203	-0.203	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.033	0.013	29.761	-0.115	-0.115	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.004	-0.010	31.807	-0.143	-0.143	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.827	0.921	35.113	-8.382	-8.382	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.058	-0.063	33.517	-0.309	-0.309	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.007	0.023	35.630	0.041	0.041	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.055	-0.014	29.222	0.125	0.125	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.004	0.007	29.961	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.037	-0.006	27.613	0.300	0.300	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.935	0.966	24.938	-11.573	-11.573	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.008	0.006	24.197	0.291	0.291	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.024	-0.013	18.782	-0.209	-0.209	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.007	-0.020	20.722	0.333	0.333	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.943	-0.954	20.078	15.023	15.023	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.036	-0.013	15.200	0.607	0.607	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.015	0.001	13.824	0.208	0.208	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.020	-0.005	5.844	0.913	0.913	0.000	0.000	0.000	0.000
98	A	100	HIS	0	-0.029	-0.008	10.241	-0.582	-0.582	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.031	0.000	9.717	1.502	1.502	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.039	0.023	9.494	-1.464	-1.464	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.015	-0.008	12.450	-1.458	-1.458	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.008	-0.020	14.880	-0.161	-0.161	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.038	-0.021	18.481	-0.542	-0.542	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.014	0.009	16.752	0.507	0.507	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.014	0.007	19.977	-0.486	-0.486	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.023	0.010	21.151	0.395	0.395	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.033	0.009	22.968	-0.589	-0.589	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.825	-0.923	24.802	11.041	11.041	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.031	-0.020	26.686	0.115	0.115	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.044	-0.023	23.810	0.285	0.285	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.008	-0.003	23.473	-0.510	-0.510	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.070	-0.035	21.501	0.419	0.419	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.906	0.952	22.068	-11.919	-11.919	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.897	-0.945	19.968	14.443	14.443	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.017	-0.004	19.217	0.756	0.756	0.000	0.000	0.000	0.000
116	A	118	ILE	0	-0.020	-0.003	15.737	-0.581	-0.581	0.000	0.000	0.000	0.000
117	A	119	TYR	0	0.011	0.026	17.260	-0.099	-0.099	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.006	0.005	19.373	-0.490	-0.490	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.003	-0.001	20.069	-0.207	-0.207	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.736	-0.842	20.949	11.491	11.491	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.797	-0.898	20.863	11.589	11.589	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.010	-0.006	20.265	0.367	0.367	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.023	0.007	13.452	0.262	0.262	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.005	-0.013	16.083	1.148	1.148	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.811	0.894	15.722	-11.270	-11.270	0.000	0.000	0.000	0.000
126	A	128	SER	0	-0.058	-0.042	15.693	0.270	0.270	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.032	-0.002	11.355	0.400	0.400	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.039	0.001	7.840	0.956	0.956	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)