FMO DATABASE

FMODB ID: 14ZNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-813026.369571
FMO2-HF: Nuclear repulsion	761232.776349
FMO2-HF: Total energy	-51793.593222
FMO2-MP2: Total energy	-51942.027856

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.
-27.078	-19.057	5.755	-6.241	-7.534	0.032

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 : 0.066 / q_NPA : 0.026

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	0.073	0.017	3.037	-5.925	-2.942	0.035	-1.731	-1.287	0.000
4	A	556	ARG	1	0.825	0.878	5.616	1.229	1.229	0.000	0.000	0.000	0.000
5	A	557	MET	0	0.018	0.010	2.575	1.576	3.661	1.747	-1.508	-2.323	0.007
6	A	558	TYR	0	-0.090	-0.068	2.991	-0.548	1.220	0.162	-0.747	-1.183	-0.007
7	A	559	MET	0	0.006	0.042	3.523	1.659	1.850	0.011	-0.060	-0.143	-0.001
8	A	560	GLU	-1	-0.867	-0.920	6.696	0.568	0.568	0.000	0.000	0.000	0.000
9	A	561	LYS	1	0.867	0.948	2.031	-24.084	-23.090	3.800	-2.195	-2.598	0.033
10	A	562	SER	0	0.072	0.022	6.923	-0.190	-0.190	0.000	0.000	0.000	0.000
11	A	563	GLN	0	-0.030	-0.032	8.860	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	564	THR	0	-0.053	-0.030	10.488	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	565	GLU	-1	-0.902	-0.949	10.462	0.737	0.737	0.000	0.000	0.000	0.000
14	A	566	LEU	0	-0.010	-0.004	12.748	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	567	GLY	0	0.021	0.026	14.873	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	568	ASP	-1	-0.874	-0.937	14.634	0.674	0.674	0.000	0.000	0.000	0.000
17	A	569	LEU	0	-0.056	-0.020	15.478	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	570	SER	0	-0.052	-0.045	18.571	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	571	ASP	-1	-0.917	-0.951	20.477	0.230	0.230	0.000	0.000	0.000	0.000
20	A	572	THR	0	-0.021	-0.020	20.556	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	573	LEU	0	-0.058	-0.025	23.052	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	574	LEU	0	0.001	-0.001	24.738	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	575	SER	0	0.025	-0.002	25.593	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	576	LYS	1	0.886	0.947	24.989	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	577	VAL	0	-0.003	-0.007	29.052	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	578	ASP	-1	-0.898	-0.944	30.834	0.092	0.092	0.000	0.000	0.000	0.000
27	A	579	ASP	-1	-0.925	-0.960	31.389	0.154	0.154	0.000	0.000	0.000	0.000
28	A	580	LEU	0	-0.084	-0.053	32.197	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	581	GLN	0	-0.057	-0.037	33.435	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	582	ASP	-1	-0.911	-0.939	36.885	0.090	0.090	0.000	0.000	0.000	0.000
31	A	583	VAL	0	0.000	-0.015	38.268	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	584	ILE	0	0.004	-0.006	37.714	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	585	GLU	-1	-0.786	-0.868	41.063	0.043	0.043	0.000	0.000	0.000	0.000
34	A	586	ILE	0	-0.015	-0.002	42.104	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	587	MET	0	-0.094	-0.048	42.740	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	588	ARG	1	0.856	0.915	42.033	-0.048	-0.048	0.000	0.000	0.000	0.000
37	A	589	LYS	1	0.872	0.945	46.799	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	590	ASP	-1	-0.763	-0.846	48.820	0.053	0.053	0.000	0.000	0.000	0.000
39	A	591	VAL	0	-0.020	-0.016	49.671	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	592	ALA	0	-0.048	-0.021	50.752	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	593	GLU	-1	-0.938	-0.978	52.031	0.043	0.043	0.000	0.000	0.000	0.000
42	A	594	ARG	1	0.827	0.896	52.741	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	595	ARG	1	0.890	0.959	55.031	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	596	SER	0	-0.073	-0.036	52.666	0.000	0.000	0.000	0.000	0.000	0.000
45	A	597	GLN	0	0.047	0.012	51.646	0.002	0.002	0.000	0.000	0.000	0.000
46	A	598	PRO	0	0.054	0.028	46.695	0.002	0.002	0.000	0.000	0.000	0.000
47	A	599	ALA	0	0.016	0.000	47.554	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	600	LYS	1	0.912	0.954	46.728	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	601	LYS	1	1.008	1.005	41.212	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	602	LYS	1	0.895	0.961	41.253	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	603	LEU	0	0.030	0.015	41.751	0.003	0.003	0.000	0.000	0.000	0.000
52	A	604	GLU	-1	-0.867	-0.945	41.678	0.076	0.076	0.000	0.000	0.000	0.000
53	A	605	THR	0	-0.124	-0.052	38.158	0.003	0.003	0.000	0.000	0.000	0.000
54	A	606	VAL	0	0.078	0.024	37.356	0.003	0.003	0.000	0.000	0.000	0.000
55	A	607	SER	0	-0.053	-0.029	37.363	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	608	LYS	1	0.998	1.006	34.799	-0.131	-0.131	0.000	0.000	0.000	0.000
57	A	609	ASP	-1	-0.888	-0.955	33.047	0.133	0.133	0.000	0.000	0.000	0.000
58	A	610	LEU	0	-0.003	0.001	32.352	0.003	0.003	0.000	0.000	0.000	0.000
59	A	611	GLU	-1	-0.885	-0.928	32.615	0.069	0.069	0.000	0.000	0.000	0.000
60	A	612	ASN	0	-0.081	-0.059	29.280	0.008	0.008	0.000	0.000	0.000	0.000
61	A	613	ALA	0	0.042	0.031	28.212	0.006	0.006	0.000	0.000	0.000	0.000
62	A	614	GLN	0	-0.021	-0.018	28.113	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	615	ALA	0	0.002	-0.005	27.376	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	616	ASP	-1	-0.817	-0.900	24.059	0.181	0.181	0.000	0.000	0.000	0.000
65	A	617	VAL	0	-0.009	-0.004	23.483	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	618	LEU	0	-0.067	-0.017	24.270	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	619	LYS	1	0.915	0.947	20.548	-0.167	-0.167	0.000	0.000	0.000	0.000
68	A	620	LEU	0	-0.004	0.011	18.891	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	621	GLN	0	-0.048	-0.041	19.498	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	622	GLU	-1	-0.939	-0.987	19.657	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	623	PHE	0	-0.008	0.003	11.405	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	624	ILE	0	-0.039	-0.018	15.362	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	625	ASP	-1	-0.854	-0.921	17.094	-0.286	-0.286	0.000	0.000	0.000	0.000
74	A	626	THR	0	-0.061	-0.050	13.882	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	627	GLU	-1	-0.789	-0.840	10.182	-0.845	-0.845	0.000	0.000	0.000	0.000
76	A	628	LYS	1	0.903	0.961	12.606	0.098	0.098	0.000	0.000	0.000	0.000
77	A	629	PRO	0	-0.038	-0.028	15.183	-0.062	-0.062	0.000	0.000	0.000	0.000
78	A	630	HIS	0	-0.005	0.007	7.119	0.433	0.433	0.000	0.000	0.000	0.000
79	A	631	TRP	0	0.041	-0.005	9.119	-0.105	-0.105	0.000	0.000	0.000	0.000
80	A	632	LYS	1	0.872	0.925	12.030	0.536	0.536	0.000	0.000	0.000	0.000
81	A	633	LYS	1	0.931	0.969	13.287	0.906	0.906	0.000	0.000	0.000	0.000
82	A	634	THR	0	-0.060	-0.020	8.785	-0.256	-0.256	0.000	0.000	0.000	0.000
83	A	635	TRP	0	0.024	0.001	11.672	0.051	0.051	0.000	0.000	0.000	0.000
84	A	636	GLU	-1	-0.863	-0.926	14.484	-0.631	-0.631	0.000	0.000	0.000	0.000
85	A	637	ALA	0	0.011	0.010	13.491	0.053	0.053	0.000	0.000	0.000	0.000
86	A	638	GLU	-1	-0.854	-0.904	10.691	-1.243	-1.243	0.000	0.000	0.000	0.000
87	A	639	LEU	0	-0.028	-0.020	15.079	0.102	0.102	0.000	0.000	0.000	0.000
88	A	640	ASP	-1	-0.880	-0.936	18.628	-0.521	-0.521	0.000	0.000	0.000	0.000
89	A	641	LYS	1	0.761	0.880	16.951	0.674	0.674	0.000	0.000	0.000	0.000
90	A	642	VAL	0	0.024	0.009	18.163	0.059	0.059	0.000	0.000	0.000	0.000
91	A	643	CYS	0	-0.034	-0.015	20.700	0.068	0.068	0.000	0.000	0.000	0.000
92	A	644	GLU	-1	-0.853	-0.914	21.820	-0.540	-0.540	0.000	0.000	0.000	0.000
93	A	645	GLU	-1	-0.935	-0.974	20.252	-0.517	-0.517	0.000	0.000	0.000	0.000
94	A	646	GLN	0	-0.029	-0.019	24.472	0.033	0.033	0.000	0.000	0.000	0.000
95	A	647	GLN	0	0.025	0.010	26.695	0.007	0.007	0.000	0.000	0.000	0.000
96	A	648	PHE	0	-0.022	-0.009	27.272	0.023	0.023	0.000	0.000	0.000	0.000
97	A	649	LEU	0	-0.036	-0.015	27.843	0.020	0.020	0.000	0.000	0.000	0.000
98	A	650	THR	0	0.035	0.008	30.070	0.012	0.012	0.000	0.000	0.000	0.000
99	A	651	LEU	0	-0.001	0.006	31.457	0.011	0.011	0.000	0.000	0.000	0.000
100	A	652	GLN	0	-0.055	-0.026	31.666	0.024	0.024	0.000	0.000	0.000	0.000
101	A	653	GLU	-1	-0.949	-0.976	33.733	-0.152	-0.152	0.000	0.000	0.000	0.000
102	A	654	GLU	-1	-0.911	-0.962	36.315	-0.164	-0.164	0.000	0.000	0.000	0.000
103	A	655	LEU	0	0.029	0.030	36.498	0.010	0.010	0.000	0.000	0.000	0.000
104	A	656	ILE	0	-0.063	-0.033	37.666	0.012	0.012	0.000	0.000	0.000	0.000
105	A	657	LEU	0	-0.017	-0.005	39.864	0.012	0.012	0.000	0.000	0.000	0.000
106	A	658	ASP	-1	-0.830	-0.914	42.484	-0.128	-0.128	0.000	0.000	0.000	0.000
107	A	659	LEU	0	-0.032	-0.025	40.147	0.007	0.007	0.000	0.000	0.000	0.000
108	A	660	LYS	1	0.799	0.894	41.125	0.114	0.114	0.000	0.000	0.000	0.000
109	A	661	GLU	-1	-0.848	-0.891	45.966	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	662	ASP	-1	-0.867	-0.944	47.231	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	663	LEU	0	-0.068	-0.028	46.607	0.004	0.004	0.000	0.000	0.000	0.000
112	A	664	GLY	0	0.013	0.003	49.259	0.005	0.005	0.000	0.000	0.000	0.000
113	A	665	LYS	1	0.902	0.935	51.129	0.092	0.092	0.000	0.000	0.000	0.000
114	A	666	ALA	0	-0.028	0.005	51.646	0.003	0.003	0.000	0.000	0.000	0.000
115	A	667	LEU	0	-0.035	-0.022	51.924	0.004	0.004	0.000	0.000	0.000	0.000
116	A	668	GLU	-1	-0.906	-0.950	55.097	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	669	THR	0	-0.032	-0.033	56.717	0.003	0.003	0.000	0.000	0.000	0.000
118	A	670	PHE	0	-0.027	-0.014	56.603	0.003	0.003	0.000	0.000	0.000	0.000
119	A	671	ASP	-1	-0.821	-0.905	58.717	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	672	LEU	0	-0.004	-0.001	61.060	0.003	0.003	0.000	0.000	0.000	0.000
121	A	673	ILE	0	-0.005	0.001	59.821	0.002	0.002	0.000	0.000	0.000	0.000
122	A	674	LYS	1	0.809	0.885	59.407	0.057	0.057	0.000	0.000	0.000	0.000
123	A	675	LEU	0	-0.036	-0.008	64.188	0.002	0.002	0.000	0.000	0.000	0.000
124	A	676	CYS	0	-0.079	-0.034	66.574	0.002	0.002	0.000	0.000	0.000	0.000
125	A	677	CYS	0	-0.114	-0.044	66.061	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)