FMO DATABASE

FMODB ID: MNLRZ

Calculation Name: 2OGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OGK

Chain ID: A

ChEMBL ID:

UniProt ID: O27966

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	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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1220363.056849
FMO2-HF: Nuclear repulsion	1167550.578606
FMO2-HF: Total energy	-52812.478243
FMO2-MP2: Total energy	-52969.371872

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-11.276	-9.385	11.726	-7.642	-5.973	-0.035

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	6	ILE	0	0.025	0.012	3.799	-0.657	1.688	-0.019	-1.352	-0.974	0.006
4	A	7	GLU	-1	-0.993	-1.006	7.023	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	8	TRP	0	0.028	0.011	9.000	0.092	0.092	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.008	-0.010	11.685	-0.101	-0.101	0.000	0.000	0.000	0.000
7	A	10	ARG	1	0.878	0.947	14.244	0.361	0.361	0.000	0.000	0.000	0.000
8	A	11	VAL	0	0.031	0.019	17.490	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.016	-0.002	20.373	0.032	0.032	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.038	0.016	23.585	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.019	0.013	26.909	0.006	0.006	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.005	0.019	30.176	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	16	HIS	1	0.812	0.865	32.700	0.120	0.120	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.059	0.019	36.687	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.044	-0.015	40.252	0.000	0.000	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.828	-0.894	34.307	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.866	-0.942	37.980	-0.118	-0.118	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.890	0.944	33.739	0.112	0.112	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.888	-0.945	33.863	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.944	0.975	34.372	0.106	0.106	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.059	-0.029	30.215	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.014	-0.002	29.761	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.903	-0.940	29.637	-0.181	-0.181	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.003	-0.007	29.797	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.056	-0.020	24.517	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.035	-0.024	25.331	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	30	THR	0	-0.031	-0.025	26.233	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.075	-0.037	21.211	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.011	-0.003	20.294	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.023	-0.004	20.453	0.027	0.027	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.098	-0.071	18.423	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.890	-0.946	24.216	-0.245	-0.245	0.000	0.000	0.000	0.000
33	A	36	PHE	0	-0.031	-0.013	22.947	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.903	-0.948	24.199	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.016	-0.008	24.992	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.004	0.006	26.549	0.017	0.017	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.010	-0.002	28.204	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.014	-0.001	29.109	0.012	0.012	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.967	0.981	31.872	0.106	0.106	0.000	0.000	0.000	0.000
40	A	51	MET	0	-0.048	-0.046	32.152	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.840	-0.903	33.304	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	53	TYR	0	-0.040	-0.017	27.783	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.005	0.011	28.161	0.004	0.004	0.000	0.000	0.000	0.000
44	A	55	GLU	-1	-0.965	-0.999	23.632	-0.191	-0.191	0.000	0.000	0.000	0.000
45	A	56	VAL	0	0.038	0.031	20.827	0.005	0.005	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.916	-0.971	17.361	-0.364	-0.364	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.030	0.016	15.354	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	59	THR	0	0.068	0.012	14.359	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.936	0.976	13.853	0.371	0.371	0.000	0.000	0.000	0.000
50	A	61	SER	0	0.057	0.023	11.129	0.016	0.016	0.000	0.000	0.000	0.000
51	A	62	SER	0	0.014	0.010	12.557	-0.133	-0.133	0.000	0.000	0.000	0.000
52	A	63	GLU	-1	-0.853	-0.929	15.260	-0.554	-0.554	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.002	0.025	10.713	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.854	0.919	8.822	2.139	2.139	0.000	0.000	0.000	0.000
55	A	66	LYS	1	0.934	0.957	12.614	0.531	0.531	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.005	0.005	15.150	0.032	0.032	0.000	0.000	0.000	0.000
57	A	68	TRP	0	0.030	0.001	11.113	0.021	0.021	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.821	0.901	14.467	0.687	0.687	0.000	0.000	0.000	0.000
59	A	70	ASN	0	0.028	0.012	15.337	0.088	0.088	0.000	0.000	0.000	0.000
60	A	71	LEU	0	0.043	0.025	15.946	0.056	0.056	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.014	-0.010	12.845	0.054	0.054	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.882	-0.928	17.395	-0.491	-0.491	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.037	-0.015	20.199	0.047	0.047	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.026	-0.003	18.390	0.032	0.032	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.008	0.004	21.153	0.042	0.042	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.876	-0.951	20.986	-0.262	-0.262	0.000	0.000	0.000	0.000
67	A	78	GLN	0	0.036	0.024	22.133	0.015	0.015	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.019	-0.013	17.038	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.892	-0.952	17.164	-0.381	-0.381	0.000	0.000	0.000	0.000
70	A	81	GLU	-1	-0.971	-0.987	19.164	-0.167	-0.167	0.000	0.000	0.000	0.000
71	A	82	ILE	0	-0.066	-0.034	15.032	0.016	0.016	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.038	0.000	12.873	0.038	0.038	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.025	-0.008	15.776	0.046	0.046	0.000	0.000	0.000	0.000
74	A	85	THR	0	0.014	-0.008	18.156	0.025	0.025	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.079	-0.023	11.416	0.023	0.023	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.999	-1.001	14.237	0.069	0.069	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.816	-0.905	15.722	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.803	0.925	15.139	0.243	0.243	0.000	0.000	0.000	0.000
79	A	90	ILE	0	-0.018	-0.001	9.911	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.695	-0.806	13.496	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	92	GLU	-1	-0.917	-0.977	13.318	0.184	0.184	0.000	0.000	0.000	0.000
82	A	93	GLN	0	-0.090	-0.044	13.348	0.045	0.045	0.000	0.000	0.000	0.000
83	A	94	ASN	0	-0.073	-0.058	8.291	0.062	0.062	0.000	0.000	0.000	0.000
84	A	95	VAL	0	-0.029	-0.010	9.456	-0.207	-0.207	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.024	0.024	10.739	0.078	0.078	0.000	0.000	0.000	0.000
86	A	97	HIS	0	-0.070	-0.055	12.628	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	98	ILE	0	0.018	-0.007	14.499	0.020	0.020	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.892	0.949	18.228	0.171	0.171	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.077	0.039	21.477	0.005	0.005	0.000	0.000	0.000	0.000
90	A	101	ASP	-1	-0.868	-0.938	24.035	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.840	0.919	27.848	0.145	0.145	0.000	0.000	0.000	0.000
92	A	103	GLN	0	0.036	0.004	29.400	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.917	0.960	29.731	0.165	0.165	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.054	0.042	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	106	TYR	0	-0.028	0.001	29.110	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.087	-0.035	32.161	0.005	0.005	0.000	0.000	0.000	0.000
97	A	108	GLY	0	0.000	0.003	30.497	0.003	0.003	0.000	0.000	0.000	0.000
98	A	109	GLU	-1	-0.954	-0.980	28.761	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.015	-0.008	22.445	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	SER	0	-0.005	-0.012	25.280	0.004	0.004	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.038	-0.006	20.529	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	113	THR	0	0.027	0.014	24.364	0.030	0.030	0.000	0.000	0.000	0.000
103	A	114	SER	0	-0.024	-0.023	25.092	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	115	GLY	0	-0.003	0.007	27.081	0.014	0.014	0.000	0.000	0.000	0.000
105	A	116	GLY	0	0.008	-0.009	27.620	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.868	-0.940	29.236	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	118	PRO	0	-0.062	-0.014	24.820	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	119	ILE	0	0.032	0.031	23.098	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	-0.067	-0.043	20.888	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.043	0.031	15.998	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	122	LYS	1	0.918	0.962	15.297	0.264	0.264	0.000	0.000	0.000	0.000
112	A	123	LEU	0	0.016	0.011	10.201	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.937	1.009	8.685	0.281	0.281	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.001	-0.003	5.341	-0.446	-0.446	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.022	-0.017	4.154	0.567	0.765	0.000	-0.106	-0.091	0.000
116	A	127	THR	0	0.050	0.044	2.253	1.761	-1.258	10.351	-4.739	-2.593	-0.022
117	A	128	TYR	0	-0.004	0.033	2.578	-2.782	-2.525	0.728	-0.185	-0.800	-0.003
118	A	129	PRO	0	0.022	-0.020	5.612	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	130	SER	0	0.062	0.015	7.015	0.387	0.387	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.836	0.907	7.955	-1.376	-1.376	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.907	0.940	9.031	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.752	-0.864	10.541	0.792	0.792	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.894	0.939	6.050	-3.691	-3.691	0.000	0.000	0.000	0.000
124	A	135	VAL	0	-0.049	-0.024	5.702	0.008	0.008	0.000	0.000	0.000	0.000
125	A	136	ILE	0	0.007	0.004	6.749	-0.516	-0.516	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.925	-0.974	7.126	0.611	0.611	0.000	0.000	0.000	0.000
127	A	138	PHE	0	-0.040	-0.010	3.133	-3.958	-1.903	0.668	-1.240	-1.483	-0.016
128	A	139	ALA	0	0.029	0.008	4.904	-0.687	-0.717	-0.001	-0.002	0.033	0.000
129	A	140	ARG	1	0.928	0.975	8.097	0.060	0.060	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.913	-0.963	4.564	-3.315	-3.230	-0.001	-0.018	-0.065	0.000
131	A	142	LEU	0	-0.042	-0.019	6.021	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	143	CYS	0	-0.119	-0.047	8.463	0.119	0.119	0.000	0.000	0.000	0.000
133	A	144	THR	0	0.006	0.013	11.288	0.195	0.195	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)