FMO DATABASE

FMODB ID: 22QMR

Calculation Name: 2OKU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OKU

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MW70

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:

Apendix: None

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	122
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1041841.560881
FMO2-HF: Nuclear repulsion	992166.554508
FMO2-HF: Total energy	-49675.006373
FMO2-MP2: Total energy	-49819.790497

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:443:GLN)

Summations of interaction energy for fragment #1(A:443:GLN)

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.
-12.485	-11.121	7.352	-3.302	-5.414	0.014

Interaction energy analysis for fragmet #1(A:443:GLN)

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	445	VAL	0	0.060	0.028	2.019	3.565	2.437	5.750	-1.803	-2.819	0.003
4	A	446	ALA	0	-0.062	-0.026	2.576	-5.941	-4.390	1.596	-1.134	-2.014	0.010
5	A	447	ALA	0	-0.019	-0.013	3.788	-2.808	-1.934	0.007	-0.360	-0.521	0.001
6	A	448	ILE	0	-0.008	0.000	5.694	-1.074	-1.074	0.000	0.000	0.000	0.000
7	A	449	ARG	1	0.992	1.001	7.818	-2.438	-2.438	0.000	0.000	0.000	0.000
8	A	450	HIS	0	0.019	0.007	9.205	-0.314	-0.314	0.000	0.000	0.000	0.000
9	A	451	ILE	0	-0.021	-0.004	11.559	-0.256	-0.256	0.000	0.000	0.000	0.000
10	A	452	THR	0	0.001	-0.009	9.902	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	453	THR	0	-0.039	-0.014	12.667	-0.180	-0.180	0.000	0.000	0.000	0.000
12	A	454	GLY	0	0.055	0.041	14.705	-0.122	-0.122	0.000	0.000	0.000	0.000
13	A	455	THR	0	-0.039	-0.035	15.668	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	456	TYR	0	0.000	-0.011	15.462	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	457	ILE	0	0.026	0.025	19.052	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	458	ALA	0	0.053	0.033	21.012	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	459	ARG	1	0.873	0.933	22.195	-0.583	-0.583	0.000	0.000	0.000	0.000
18	A	460	ILE	0	-0.037	-0.017	22.893	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	461	ARG	1	0.784	0.864	23.810	-0.428	-0.428	0.000	0.000	0.000	0.000
20	A	462	GLU	-1	-0.948	-0.967	25.579	0.417	0.417	0.000	0.000	0.000	0.000
21	A	463	GLU	-1	-0.848	-0.915	27.381	0.417	0.417	0.000	0.000	0.000	0.000
22	A	464	TYR	0	-0.026	-0.018	23.926	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	465	GLN	0	-0.054	-0.048	29.313	-0.041	-0.041	0.000	0.000	0.000	0.000
24	A	466	GLN	0	-0.069	-0.035	31.354	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	467	THR	0	-0.045	-0.021	32.451	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	468	GLU	-1	-0.972	-0.966	35.020	0.179	0.179	0.000	0.000	0.000	0.000
27	A	469	VAL	0	0.008	0.007	36.273	0.004	0.004	0.000	0.000	0.000	0.000
28	A	470	LYS	1	0.970	0.984	39.419	-0.163	-0.163	0.000	0.000	0.000	0.000
29	A	471	PRO	0	0.024	-0.012	41.420	0.005	0.005	0.000	0.000	0.000	0.000
30	A	472	GLU	-1	-0.927	-0.960	42.013	0.159	0.159	0.000	0.000	0.000	0.000
31	A	473	LEU	0	0.038	0.019	36.295	0.001	0.001	0.000	0.000	0.000	0.000
32	A	474	GLN	0	-0.046	-0.021	37.260	0.015	0.015	0.000	0.000	0.000	0.000
33	A	475	PRO	0	0.017	0.007	37.333	0.008	0.008	0.000	0.000	0.000	0.000
34	A	476	MET	0	-0.029	0.003	31.342	0.003	0.003	0.000	0.000	0.000	0.000
35	A	477	LYS	1	0.938	0.961	33.104	-0.229	-0.229	0.000	0.000	0.000	0.000
36	A	478	GLU	-1	-0.885	-0.929	32.514	0.198	0.198	0.000	0.000	0.000	0.000
37	A	479	ALA	0	-0.071	-0.041	32.497	0.005	0.005	0.000	0.000	0.000	0.000
38	A	480	LEU	0	0.011	0.007	27.881	0.010	0.010	0.000	0.000	0.000	0.000
39	A	481	ALA	0	0.043	0.043	27.885	0.028	0.028	0.000	0.000	0.000	0.000
40	A	482	ARG	1	0.957	0.980	28.055	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	483	MET	0	-0.043	-0.011	25.617	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	484	THR	0	0.010	-0.007	23.442	0.042	0.042	0.000	0.000	0.000	0.000
43	A	485	ASP	-1	-0.862	-0.927	23.193	0.328	0.328	0.000	0.000	0.000	0.000
44	A	486	ARG	1	0.798	0.900	23.888	-0.210	-0.210	0.000	0.000	0.000	0.000
45	A	487	ALA	0	0.005	-0.004	19.613	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	488	GLU	-1	-0.813	-0.883	19.146	0.440	0.440	0.000	0.000	0.000	0.000
47	A	489	ALA	0	0.008	0.001	19.600	0.000	0.000	0.000	0.000	0.000	0.000
48	A	490	LEU	0	-0.056	-0.021	17.999	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	491	ILE	0	0.009	-0.001	14.077	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	492	ALA	0	0.007	0.014	15.613	0.005	0.005	0.000	0.000	0.000	0.000
51	A	493	PHE	0	-0.003	-0.003	17.960	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	494	VAL	0	0.003	0.012	12.609	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	495	THR	0	-0.058	-0.040	11.990	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	496	GLU	-1	-0.940	-0.975	14.039	0.208	0.208	0.000	0.000	0.000	0.000
55	A	497	GLN	0	-0.066	-0.040	15.623	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	498	LYS	1	0.854	0.932	13.554	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	499	ASP	-1	-0.807	-0.895	12.565	-0.436	-0.436	0.000	0.000	0.000	0.000
58	A	500	GLN	0	-0.054	-0.059	5.425	0.503	0.503	0.000	0.000	0.000	0.000
59	A	501	GLU	-1	-0.872	-0.936	7.878	-1.641	-1.641	0.000	0.000	0.000	0.000
60	A	502	LEU	0	-0.013	0.009	9.724	0.004	0.004	0.000	0.000	0.000	0.000
61	A	503	LEU	0	-0.047	-0.030	7.582	0.139	0.139	0.000	0.000	0.000	0.000
62	A	504	ASP	-1	-0.857	-0.935	4.851	-1.406	-1.339	-0.001	-0.005	-0.060	0.000
63	A	505	PHE	0	-0.065	-0.023	7.159	0.095	0.095	0.000	0.000	0.000	0.000
64	A	506	GLN	0	0.035	0.007	10.587	0.129	0.129	0.000	0.000	0.000	0.000
65	A	507	ALA	0	0.013	0.019	7.811	0.172	0.172	0.000	0.000	0.000	0.000
66	A	508	ARG	1	0.945	0.956	9.752	-0.257	-0.257	0.000	0.000	0.000	0.000
67	A	509	ARG	1	0.983	1.000	11.196	0.005	0.005	0.000	0.000	0.000	0.000
68	A	510	LEU	0	0.045	0.028	11.700	0.016	0.016	0.000	0.000	0.000	0.000
69	A	511	VAL	0	-0.009	-0.003	10.459	0.044	0.044	0.000	0.000	0.000	0.000
70	A	512	GLU	-1	-0.941	-0.978	13.784	0.388	0.388	0.000	0.000	0.000	0.000
71	A	513	MET	0	-0.031	0.012	16.584	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	514	THR	0	0.018	0.008	16.510	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	515	ALA	0	-0.008	-0.003	17.238	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	516	HIS	0	0.020	0.009	19.091	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	517	ALA	0	0.011	0.019	22.069	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	518	VAL	0	0.004	0.003	19.885	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	519	PHE	0	-0.016	-0.022	19.311	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	520	GLY	0	0.042	0.019	24.075	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	521	HIS	0	0.019	-0.005	26.115	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	522	LEU	0	-0.025	-0.004	23.145	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	523	LEU	0	-0.021	-0.010	27.645	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	524	MET	0	-0.008	-0.001	30.181	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	525	LEU	0	-0.018	-0.017	28.957	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	526	ALA	0	0.033	0.022	31.778	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	527	ALA	0	-0.041	-0.024	33.493	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	528	ASN	0	-0.036	-0.034	35.622	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	529	ASP	-1	-0.956	-0.959	35.122	0.249	0.249	0.000	0.000	0.000	0.000
88	A	530	ASP	-1	-0.898	-0.941	37.835	0.169	0.169	0.000	0.000	0.000	0.000
89	A	531	ASP	-1	-0.817	-0.914	38.942	0.171	0.171	0.000	0.000	0.000	0.000
90	A	532	SER	0	-0.045	-0.022	40.974	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	533	PHE	0	-0.078	-0.042	35.856	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	534	ARG	1	0.872	0.941	36.539	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	535	GLN	0	0.012	0.006	37.162	0.003	0.003	0.000	0.000	0.000	0.000
94	A	536	SER	0	0.002	-0.018	34.898	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	537	ALA	0	0.027	0.017	32.744	0.009	0.009	0.000	0.000	0.000	0.000
96	A	538	GLU	-1	-0.882	-0.942	32.628	0.183	0.183	0.000	0.000	0.000	0.000
97	A	539	VAL	0	-0.029	-0.017	33.328	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	540	TYR	0	-0.015	-0.014	27.835	0.006	0.006	0.000	0.000	0.000	0.000
99	A	541	LEU	0	-0.001	0.006	29.023	0.014	0.014	0.000	0.000	0.000	0.000
100	A	542	ARG	1	0.871	0.936	29.723	-0.181	-0.181	0.000	0.000	0.000	0.000
101	A	543	TYR	0	0.007	0.012	24.238	0.003	0.003	0.000	0.000	0.000	0.000
102	A	544	GLY	0	0.060	0.028	25.288	0.003	0.003	0.000	0.000	0.000	0.000
103	A	545	GLN	0	0.015	-0.006	25.573	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	546	ALA	0	-0.004	0.000	27.445	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	547	GLU	-1	-0.861	-0.924	22.696	0.206	0.206	0.000	0.000	0.000	0.000
106	A	548	GLN	0	-0.021	-0.043	22.245	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	549	GLU	-1	-0.885	-0.923	23.671	0.149	0.149	0.000	0.000	0.000	0.000
108	A	550	LYS	1	0.827	0.902	23.838	-0.186	-0.186	0.000	0.000	0.000	0.000
109	A	551	ILE	0	-0.031	-0.010	18.402	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	552	ASP	-1	-0.809	-0.920	20.818	0.189	0.189	0.000	0.000	0.000	0.000
111	A	553	SER	0	-0.004	0.000	22.449	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	554	TYR	0	-0.043	-0.018	17.401	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	555	VAL	0	-0.021	-0.026	17.040	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	556	ARG	1	0.835	0.910	19.326	-0.214	-0.214	0.000	0.000	0.000	0.000
115	A	557	ALA	0	-0.032	-0.001	22.017	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	558	PHE	0	-0.038	-0.008	16.178	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	559	ARG	1	0.968	0.986	20.383	0.155	0.155	0.000	0.000	0.000	0.000
118	A	560	PRO	0	0.061	0.025	16.627	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	561	GLU	-1	-0.930	-0.979	17.306	-0.228	-0.228	0.000	0.000	0.000	0.000
120	A	562	GLU	-1	-1.021	-1.000	18.815	-0.212	-0.212	0.000	0.000	0.000	0.000
121	A	563	LEU	0	-0.071	-0.020	12.651	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	564	THR	0	-0.024	-0.010	13.602	-0.047	-0.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:443:GLN)