FMO DATABASE

FMODB ID: Q17QY

Calculation Name: 3OKQ-A-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	127
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-815174.306324
FMO2-HF: Nuclear repulsion	763210.959221
FMO2-HF: Total energy	-51963.347103
FMO2-MP2: Total energy	-52112.306514

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:552:ACE )

Summations of interaction energy for fragment #1(A:552:ACE )

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.
1.129	2.041	-0.007	-0.414	-0.491	-0.001

Interaction energy analysis for fragmet #1(A:552:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.004

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	554	SER	0	-0.005	0.016	3.815	0.829	1.741	-0.007	-0.414	-0.491	-0.001
4	A	555	ASN	0	0.075	0.018	6.785	-0.073	-0.073	0.000	0.000	0.000	0.000
5	A	556	ARG	1	0.851	0.915	10.064	0.322	0.322	0.000	0.000	0.000	0.000
6	A	557	MET	0	0.006	0.004	7.632	-0.180	-0.180	0.000	0.000	0.000	0.000
7	A	558	TYR	0	-0.077	-0.071	8.418	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	559	MET	0	-0.003	0.031	10.013	0.122	0.122	0.000	0.000	0.000	0.000
9	A	560	GLU	-1	-0.885	-0.944	13.213	-0.360	-0.360	0.000	0.000	0.000	0.000
10	A	561	LYS	1	0.925	0.957	7.804	1.313	1.313	0.000	0.000	0.000	0.000
11	A	562	SER	0	0.049	0.029	13.306	0.083	0.083	0.000	0.000	0.000	0.000
12	A	563	GLN	0	-0.025	-0.023	14.781	0.057	0.057	0.000	0.000	0.000	0.000
13	A	564	THR	0	-0.036	-0.019	16.570	0.041	0.041	0.000	0.000	0.000	0.000
14	A	565	GLU	-1	-0.920	-0.951	15.545	-0.272	-0.272	0.000	0.000	0.000	0.000
15	A	566	LEU	0	-0.036	-0.016	18.278	0.033	0.033	0.000	0.000	0.000	0.000
16	A	567	GLY	0	0.014	-0.001	20.811	0.023	0.023	0.000	0.000	0.000	0.000
17	A	568	ASP	-1	-0.831	-0.914	20.338	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	569	LEU	0	-0.064	-0.024	20.419	0.024	0.024	0.000	0.000	0.000	0.000
19	A	570	SER	0	-0.081	-0.044	23.976	0.017	0.017	0.000	0.000	0.000	0.000
20	A	571	ASP	-1	-0.896	-0.949	26.154	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	572	THR	0	-0.038	-0.022	25.852	0.012	0.012	0.000	0.000	0.000	0.000
22	A	573	LEU	0	-0.063	-0.032	28.347	0.010	0.010	0.000	0.000	0.000	0.000
23	A	574	LEU	0	0.018	0.005	30.228	0.008	0.008	0.000	0.000	0.000	0.000
24	A	575	SER	0	-0.007	0.012	31.564	0.007	0.007	0.000	0.000	0.000	0.000
25	A	576	LYS	1	0.937	0.971	29.157	0.091	0.091	0.000	0.000	0.000	0.000
26	A	577	VAL	0	-0.044	-0.025	34.187	0.006	0.006	0.000	0.000	0.000	0.000
27	A	578	ASP	-1	-0.856	-0.927	36.181	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	579	ASP	-1	-0.922	-0.956	36.881	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	580	LEU	0	-0.092	-0.058	37.166	0.005	0.005	0.000	0.000	0.000	0.000
30	A	581	GLN	0	-0.045	-0.032	40.274	0.003	0.003	0.000	0.000	0.000	0.000
31	A	582	ASP	-1	-0.903	-0.937	42.125	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	583	VAL	0	-0.037	-0.024	42.859	0.004	0.004	0.000	0.000	0.000	0.000
33	A	584	ILE	0	-0.012	-0.024	42.863	0.003	0.003	0.000	0.000	0.000	0.000
34	A	585	GLU	-1	-0.807	-0.886	46.324	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	586	ILE	0	-0.010	0.004	47.290	0.002	0.002	0.000	0.000	0.000	0.000
36	A	587	MET	0	-0.077	-0.034	47.384	0.002	0.002	0.000	0.000	0.000	0.000
37	A	588	ARG	1	0.848	0.911	48.149	0.037	0.037	0.000	0.000	0.000	0.000
38	A	589	LYS	1	0.949	0.982	52.164	0.034	0.034	0.000	0.000	0.000	0.000
39	A	590	ASP	-1	-0.813	-0.908	54.005	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	591	VAL	0	-0.059	-0.038	54.394	0.002	0.002	0.000	0.000	0.000	0.000
41	A	592	ALA	0	-0.049	-0.030	56.075	0.001	0.001	0.000	0.000	0.000	0.000
42	A	593	GLU	-1	-0.935	-0.961	57.823	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	594	ARG	1	0.842	0.927	57.554	0.026	0.026	0.000	0.000	0.000	0.000
44	A	595	ARG	1	0.892	0.955	59.964	0.020	0.020	0.000	0.000	0.000	0.000
45	A	596	SER	0	-0.021	0.000	57.614	0.001	0.001	0.000	0.000	0.000	0.000
46	A	597	GLN	0	-0.031	-0.026	56.028	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	598	PRO	0	0.077	0.042	51.059	0.000	0.000	0.000	0.000	0.000	0.000
48	A	599	ALA	0	-0.002	-0.007	51.395	0.001	0.001	0.000	0.000	0.000	0.000
49	A	600	LYS	1	1.003	0.983	50.995	0.022	0.022	0.000	0.000	0.000	0.000
50	A	601	LYS	1	1.010	1.021	44.868	0.033	0.033	0.000	0.000	0.000	0.000
51	A	602	LYS	1	0.901	0.943	46.034	0.034	0.034	0.000	0.000	0.000	0.000
52	A	603	LEU	0	0.034	0.018	46.092	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	604	GLU	-1	-0.897	-0.945	45.527	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	605	THR	0	-0.074	-0.071	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	606	VAL	0	0.077	0.049	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	607	SER	0	0.014	0.015	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	608	LYS	1	0.945	0.979	38.796	0.036	0.036	0.000	0.000	0.000	0.000
58	A	609	ASP	-1	-0.907	-0.949	37.083	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	610	LEU	0	-0.036	-0.023	36.627	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	611	GLU	-1	-0.952	-0.967	36.995	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	612	ASN	0	-0.034	-0.034	33.063	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	613	ALA	0	0.046	0.033	32.165	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	614	GLN	0	-0.019	-0.012	32.548	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	615	ALA	0	-0.008	-0.005	30.497	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	616	ASP	-1	-0.908	-0.962	28.109	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	617	VAL	0	-0.002	-0.004	27.804	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	618	LEU	0	-0.053	-0.023	28.821	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	619	LYS	1	0.998	0.997	24.359	0.073	0.073	0.000	0.000	0.000	0.000
69	A	620	LEU	0	0.005	0.017	23.847	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	621	GLN	0	-0.058	-0.033	24.400	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	622	GLU	-1	-0.932	-0.972	23.246	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	623	PHE	0	0.013	0.017	16.684	0.001	0.001	0.000	0.000	0.000	0.000
73	A	624	ILE	0	-0.013	-0.012	20.158	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	625	ASP	-1	-0.922	-0.967	21.891	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	626	THR	0	-0.103	-0.051	18.596	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	627	GLU	-1	-0.791	-0.856	14.875	-0.289	-0.289	0.000	0.000	0.000	0.000
77	A	628	LYS	1	0.953	0.984	17.721	0.096	0.096	0.000	0.000	0.000	0.000
78	A	629	PRO	0	-0.062	-0.045	19.456	0.002	0.002	0.000	0.000	0.000	0.000
79	A	630	HIS	0	0.021	0.009	11.428	0.063	0.063	0.000	0.000	0.000	0.000
80	A	631	TRP	0	0.028	-0.002	15.202	0.017	0.017	0.000	0.000	0.000	0.000
81	A	632	LYS	1	0.934	0.953	17.574	0.106	0.106	0.000	0.000	0.000	0.000
82	A	633	LYS	1	0.995	1.007	17.208	0.094	0.094	0.000	0.000	0.000	0.000
83	A	634	THR	0	-0.040	-0.008	14.397	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	635	TRP	0	-0.013	-0.023	16.418	0.015	0.015	0.000	0.000	0.000	0.000
85	A	636	GLU	-1	-0.931	-0.966	19.711	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	637	ALA	0	0.012	0.019	17.055	0.010	0.010	0.000	0.000	0.000	0.000
87	A	638	GLU	-1	-0.887	-0.931	15.775	-0.258	-0.258	0.000	0.000	0.000	0.000
88	A	639	LEU	0	-0.017	-0.024	19.262	0.011	0.011	0.000	0.000	0.000	0.000
89	A	640	ASP	-1	-0.878	-0.929	22.355	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	641	LYS	1	0.846	0.924	19.546	0.060	0.060	0.000	0.000	0.000	0.000
91	A	642	VAL	0	0.001	-0.003	21.932	0.007	0.007	0.000	0.000	0.000	0.000
92	A	643	CYS	0	-0.012	-0.004	24.137	0.009	0.009	0.000	0.000	0.000	0.000
93	A	644	GLU	-1	-0.947	-0.973	25.306	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	645	GLU	-1	-0.929	-0.959	22.152	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	646	GLN	0	-0.025	-0.020	26.775	0.004	0.004	0.000	0.000	0.000	0.000
96	A	647	GLN	0	0.030	0.007	29.693	0.005	0.005	0.000	0.000	0.000	0.000
97	A	648	PHE	0	-0.020	0.000	29.092	0.005	0.005	0.000	0.000	0.000	0.000
98	A	649	LEU	0	-0.020	-0.012	30.708	0.003	0.003	0.000	0.000	0.000	0.000
99	A	650	THR	0	0.026	0.015	32.410	0.002	0.002	0.000	0.000	0.000	0.000
100	A	651	LEU	0	0.002	-0.001	33.301	0.003	0.003	0.000	0.000	0.000	0.000
101	A	652	GLN	0	-0.071	-0.032	32.784	0.004	0.004	0.000	0.000	0.000	0.000
102	A	653	GLU	-1	-0.965	-0.989	35.941	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	654	GLU	-1	-0.929	-0.972	38.340	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	655	LEU	0	0.021	0.025	37.568	0.002	0.002	0.000	0.000	0.000	0.000
105	A	656	ILE	0	-0.053	-0.033	39.817	0.002	0.002	0.000	0.000	0.000	0.000
106	A	657	LEU	0	-0.052	-0.031	41.542	0.001	0.001	0.000	0.000	0.000	0.000
107	A	658	ASP	-1	-0.810	-0.897	43.822	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	659	LEU	0	-0.045	-0.021	40.960	0.001	0.001	0.000	0.000	0.000	0.000
109	A	660	LYS	1	0.873	0.935	43.923	0.015	0.015	0.000	0.000	0.000	0.000
110	A	661	GLU	-1	-0.941	-0.956	47.379	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	662	ASP	-1	-0.892	-0.953	47.949	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	663	LEU	0	-0.086	-0.049	47.693	0.001	0.001	0.000	0.000	0.000	0.000
113	A	664	GLY	0	0.009	0.001	50.305	0.000	0.000	0.000	0.000	0.000	0.000
114	A	665	LYS	1	0.986	0.987	52.990	0.007	0.007	0.000	0.000	0.000	0.000
115	A	666	ALA	0	-0.013	0.006	52.850	0.001	0.001	0.000	0.000	0.000	0.000
116	A	667	LEU	0	-0.026	-0.023	53.058	0.001	0.001	0.000	0.000	0.000	0.000
117	A	668	GLU	-1	-0.912	-0.941	56.019	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	669	THR	0	-0.037	-0.020	58.041	0.000	0.000	0.000	0.000	0.000	0.000
119	A	670	PHE	0	-0.041	-0.032	57.680	0.001	0.001	0.000	0.000	0.000	0.000
120	A	671	ASP	-1	-0.893	-0.953	59.676	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	672	LEU	0	-0.009	-0.010	61.984	0.000	0.000	0.000	0.000	0.000	0.000
122	A	673	ILE	0	-0.021	-0.003	60.629	0.000	0.000	0.000	0.000	0.000	0.000
123	A	674	LYS	1	0.917	0.948	61.022	0.002	0.002	0.000	0.000	0.000	0.000
124	A	675	LEU	0	-0.040	-0.002	65.161	0.000	0.000	0.000	0.000	0.000	0.000
125	A	676	CYS	0	-0.086	-0.038	67.575	0.000	0.000	0.000	0.000	0.000	0.000
126	A	677	CYS	0	-0.106	-0.039	66.868	0.000	0.000	0.000	0.000	0.000	0.000
127	A	678	NME	0	0.008	0.011	69.473	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:552:ACE )