FMO DATABASE

FMODB ID: VR7Q1

Calculation Name: 3OKQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OKQ

Chain ID: A

ChEMBL ID:

UniProt ID: P41697

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-811416.195721
FMO2-HF: Nuclear repulsion	759622.914633
FMO2-HF: Total energy	-51793.281088
FMO2-MP2: Total energy	-51941.728455

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:553:SER)

Summations of interaction energy for fragment #1(A:553:SER)

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.
-13.849	-6.003	0.636	-3.985	-4.494	0.002

Interaction energy analysis for fragmet #1(A:553:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.020

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	555	ASN	0	0.078	0.018	2.778	-7.444	-3.371	0.156	-2.368	-1.860	0.000
4	A	556	ARG	1	0.830	0.877	5.378	0.974	1.058	-0.001	-0.003	-0.079	0.000
5	A	557	MET	0	-0.003	0.000	2.929	0.974	2.645	0.336	-0.794	-1.213	0.004
6	A	558	TYR	0	-0.060	-0.053	2.625	0.062	1.499	0.135	-0.582	-0.989	-0.003
7	A	559	MET	0	0.000	0.042	3.674	0.989	1.138	0.008	-0.060	-0.097	0.000
8	A	560	GLU	-1	-0.861	-0.921	7.010	0.506	0.506	0.000	0.000	0.000	0.000
9	A	561	LYS	1	0.922	0.965	3.657	-8.610	-8.178	0.002	-0.178	-0.256	0.001
10	A	562	SER	0	0.042	0.013	7.400	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	563	GLN	0	-0.028	-0.025	9.080	-0.033	-0.033	0.000	0.000	0.000	0.000
12	A	564	THR	0	-0.050	-0.034	11.069	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	565	GLU	-1	-0.912	-0.951	10.956	0.633	0.633	0.000	0.000	0.000	0.000
14	A	566	LEU	0	-0.016	-0.005	13.138	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	567	GLY	0	0.010	0.003	15.331	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	568	ASP	-1	-0.863	-0.926	15.528	0.544	0.544	0.000	0.000	0.000	0.000
17	A	569	LEU	0	-0.054	-0.018	16.060	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	570	SER	0	-0.064	-0.050	19.177	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	571	ASP	-1	-0.922	-0.949	20.849	0.195	0.195	0.000	0.000	0.000	0.000
20	A	572	THR	0	-0.008	-0.015	21.149	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	573	LEU	0	-0.070	-0.034	23.521	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	574	LEU	0	0.015	0.009	25.188	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	575	SER	0	0.027	0.015	26.150	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	576	LYS	1	0.887	0.946	25.679	-0.191	-0.191	0.000	0.000	0.000	0.000
25	A	577	VAL	0	-0.035	-0.022	29.443	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	578	ASP	-1	-0.885	-0.949	31.149	0.083	0.083	0.000	0.000	0.000	0.000
27	A	579	ASP	-1	-0.918	-0.949	32.236	0.130	0.130	0.000	0.000	0.000	0.000
28	A	580	LEU	0	-0.086	-0.053	32.608	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	581	GLN	0	-0.050	-0.033	34.105	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	582	ASP	-1	-0.907	-0.938	37.254	0.076	0.076	0.000	0.000	0.000	0.000
31	A	583	VAL	0	-0.021	-0.027	38.408	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	584	ILE	0	-0.002	-0.016	38.305	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	585	GLU	-1	-0.773	-0.857	41.526	0.036	0.036	0.000	0.000	0.000	0.000
34	A	586	ILE	0	-0.011	0.002	42.576	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	587	MET	0	-0.088	-0.041	43.105	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	588	ARG	1	0.857	0.915	42.679	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	589	LYS	1	0.888	0.948	47.356	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	590	ASP	-1	-0.753	-0.849	49.314	0.046	0.046	0.000	0.000	0.000	0.000
39	A	591	VAL	0	-0.038	-0.027	50.102	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	592	ALA	0	-0.048	-0.028	51.155	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	593	GLU	-1	-0.940	-0.966	52.989	0.036	0.036	0.000	0.000	0.000	0.000
42	A	594	ARG	1	0.827	0.903	53.130	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	595	ARG	1	0.889	0.953	55.456	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	596	SER	0	-0.084	-0.036	53.138	0.000	0.000	0.000	0.000	0.000	0.000
45	A	597	GLN	0	0.021	-0.003	51.848	0.002	0.002	0.000	0.000	0.000	0.000
46	A	598	PRO	0	0.068	0.034	46.962	0.002	0.002	0.000	0.000	0.000	0.000
47	A	599	ALA	0	-0.004	-0.006	47.662	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	600	LYS	1	0.969	0.964	47.289	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	601	LYS	1	0.976	1.003	41.323	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	602	LYS	1	0.901	0.947	41.957	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	603	LEU	0	0.029	0.015	42.332	0.002	0.002	0.000	0.000	0.000	0.000
52	A	604	GLU	-1	-0.881	-0.937	42.293	0.067	0.067	0.000	0.000	0.000	0.000
53	A	605	THR	0	-0.071	-0.049	38.602	0.003	0.003	0.000	0.000	0.000	0.000
54	A	606	VAL	0	0.074	0.037	37.632	0.004	0.004	0.000	0.000	0.000	0.000
55	A	607	SER	0	-0.031	-0.004	37.591	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	608	LYS	1	0.992	0.992	35.638	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	609	ASP	-1	-0.909	-0.948	33.399	0.115	0.115	0.000	0.000	0.000	0.000
58	A	610	LEU	0	-0.019	-0.010	32.741	0.002	0.002	0.000	0.000	0.000	0.000
59	A	611	GLU	-1	-0.902	-0.947	33.118	0.060	0.060	0.000	0.000	0.000	0.000
60	A	612	ASN	0	-0.074	-0.062	29.658	0.006	0.006	0.000	0.000	0.000	0.000
61	A	613	ALA	0	0.030	0.025	28.500	0.006	0.006	0.000	0.000	0.000	0.000
62	A	614	GLN	0	-0.010	-0.009	28.391	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	615	ALA	0	0.005	0.002	27.462	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	616	ASP	-1	-0.826	-0.907	24.340	0.157	0.157	0.000	0.000	0.000	0.000
65	A	617	VAL	0	0.004	0.004	23.618	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	618	LEU	0	-0.057	-0.022	24.415	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	619	LYS	1	0.917	0.953	20.733	-0.147	-0.147	0.000	0.000	0.000	0.000
68	A	620	LEU	0	-0.007	0.007	19.126	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	621	GLN	0	-0.068	-0.049	19.656	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	622	GLU	-1	-0.924	-0.975	19.738	-0.047	-0.047	0.000	0.000	0.000	0.000
71	A	623	PHE	0	0.000	0.017	11.722	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	624	ILE	0	-0.020	-0.016	15.519	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	625	ASP	-1	-0.916	-0.956	16.972	-0.243	-0.243	0.000	0.000	0.000	0.000
74	A	626	THR	0	-0.066	-0.040	14.084	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	627	GLU	-1	-0.820	-0.873	10.206	-0.692	-0.692	0.000	0.000	0.000	0.000
76	A	628	LYS	1	0.955	0.986	12.757	0.116	0.116	0.000	0.000	0.000	0.000
77	A	629	PRO	0	-0.060	-0.038	15.156	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	630	HIS	0	0.018	0.008	6.809	0.365	0.365	0.000	0.000	0.000	0.000
79	A	631	TRP	0	0.026	0.005	9.456	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	632	LYS	1	0.880	0.920	12.118	0.477	0.477	0.000	0.000	0.000	0.000
81	A	633	LYS	1	0.976	1.002	13.231	0.812	0.812	0.000	0.000	0.000	0.000
82	A	634	THR	0	-0.053	-0.024	8.715	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	635	TRP	0	0.005	-0.014	11.600	0.055	0.055	0.000	0.000	0.000	0.000
84	A	636	GLU	-1	-0.854	-0.924	14.421	-0.571	-0.571	0.000	0.000	0.000	0.000
85	A	637	ALA	0	0.012	0.017	13.164	0.042	0.042	0.000	0.000	0.000	0.000
86	A	638	GLU	-1	-0.862	-0.901	11.034	-0.995	-0.995	0.000	0.000	0.000	0.000
87	A	639	LEU	0	-0.018	-0.024	15.187	0.092	0.092	0.000	0.000	0.000	0.000
88	A	640	ASP	-1	-0.888	-0.935	18.503	-0.491	-0.491	0.000	0.000	0.000	0.000
89	A	641	LYS	1	0.785	0.901	17.200	0.601	0.601	0.000	0.000	0.000	0.000
90	A	642	VAL	0	0.017	-0.001	18.256	0.059	0.059	0.000	0.000	0.000	0.000
91	A	643	CYS	0	-0.016	-0.006	20.749	0.058	0.058	0.000	0.000	0.000	0.000
92	A	644	GLU	-1	-0.868	-0.921	22.065	-0.481	-0.481	0.000	0.000	0.000	0.000
93	A	645	GLU	-1	-0.952	-0.986	20.380	-0.465	-0.465	0.000	0.000	0.000	0.000
94	A	646	GLN	0	-0.044	-0.029	24.425	0.027	0.027	0.000	0.000	0.000	0.000
95	A	647	GLN	0	0.033	0.013	26.747	0.006	0.006	0.000	0.000	0.000	0.000
96	A	648	PHE	0	-0.015	0.002	27.255	0.020	0.020	0.000	0.000	0.000	0.000
97	A	649	LEU	0	-0.032	-0.015	28.385	0.018	0.018	0.000	0.000	0.000	0.000
98	A	650	THR	0	0.039	0.018	30.297	0.011	0.011	0.000	0.000	0.000	0.000
99	A	651	LEU	0	0.010	0.008	31.374	0.011	0.011	0.000	0.000	0.000	0.000
100	A	652	GLN	0	-0.062	-0.029	31.536	0.023	0.023	0.000	0.000	0.000	0.000
101	A	653	GLU	-1	-0.957	-0.988	34.029	-0.135	-0.135	0.000	0.000	0.000	0.000
102	A	654	GLU	-1	-0.930	-0.975	36.413	-0.147	-0.147	0.000	0.000	0.000	0.000
103	A	655	LEU	0	0.013	0.022	36.320	0.008	0.008	0.000	0.000	0.000	0.000
104	A	656	ILE	0	-0.046	-0.030	38.356	0.011	0.011	0.000	0.000	0.000	0.000
105	A	657	LEU	0	-0.057	-0.030	40.196	0.010	0.010	0.000	0.000	0.000	0.000
106	A	658	ASP	-1	-0.827	-0.907	42.367	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	659	LEU	0	-0.045	-0.021	39.943	0.006	0.006	0.000	0.000	0.000	0.000
108	A	660	LYS	1	0.884	0.942	42.256	0.099	0.099	0.000	0.000	0.000	0.000
109	A	661	GLU	-1	-0.838	-0.888	46.128	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	662	ASP	-1	-0.880	-0.950	46.889	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	663	LEU	0	-0.092	-0.049	46.641	0.004	0.004	0.000	0.000	0.000	0.000
112	A	664	GLY	0	0.002	-0.005	49.213	0.005	0.005	0.000	0.000	0.000	0.000
113	A	665	LYS	1	0.893	0.930	51.474	0.083	0.083	0.000	0.000	0.000	0.000
114	A	666	ALA	0	-0.023	0.007	51.792	0.003	0.003	0.000	0.000	0.000	0.000
115	A	667	LEU	0	-0.024	-0.022	51.890	0.003	0.003	0.000	0.000	0.000	0.000
116	A	668	GLU	-1	-0.899	-0.938	54.987	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	669	THR	0	-0.043	-0.036	56.849	0.003	0.003	0.000	0.000	0.000	0.000
118	A	670	PHE	0	-0.025	-0.024	56.771	0.003	0.003	0.000	0.000	0.000	0.000
119	A	671	ASP	-1	-0.839	-0.911	58.746	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	672	LEU	0	-0.008	-0.005	60.998	0.003	0.003	0.000	0.000	0.000	0.000
121	A	673	ILE	0	-0.009	0.005	59.752	0.002	0.002	0.000	0.000	0.000	0.000
122	A	674	LYS	1	0.842	0.902	59.680	0.052	0.052	0.000	0.000	0.000	0.000
123	A	675	LEU	0	-0.049	-0.008	64.302	0.002	0.002	0.000	0.000	0.000	0.000
124	A	676	CYS	0	-0.089	-0.045	66.594	0.001	0.001	0.000	0.000	0.000	0.000
125	A	677	CYS	0	-0.095	-0.030	66.122	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:553:SER)