FMO DATABASE

FMODB ID: KG993

Calculation Name: 2OCY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OCY

Chain ID: B

ChEMBL ID:

UniProt ID: P17065

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-812053.781919
FMO2-HF: Nuclear repulsion	751405.822575
FMO2-HF: Total energy	-60647.959344
FMO2-MP2: Total energy	-60825.309429

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(B:14:SER)

Summations of interaction energy for fragment #1(B:14: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.
-10.215	-5.823	4.027	-3.332	-5.087	0.018

Interaction energy analysis for fragmet #1(B:14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.028

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	B	16	ALA	0	0.018	0.029	2.322	-8.057	-4.502	1.885	-2.487	-2.954	0.022
4	B	17	LEU	0	0.058	0.016	2.237	-2.819	-2.159	2.143	-0.812	-1.991	-0.004
5	B	18	SER	0	-0.008	0.014	4.784	0.035	0.212	-0.001	-0.033	-0.142	0.000
6	B	19	THR	0	0.029	-0.002	6.294	0.383	0.383	0.000	0.000	0.000	0.000
7	B	20	GLN	0	0.014	0.002	7.948	0.062	0.062	0.000	0.000	0.000	0.000
8	B	21	LEU	0	-0.015	-0.003	8.887	0.041	0.041	0.000	0.000	0.000	0.000
9	B	22	ILE	0	0.006	-0.002	10.394	0.095	0.095	0.000	0.000	0.000	0.000
10	B	23	GLU	-1	-0.835	-0.914	12.478	-0.042	-0.042	0.000	0.000	0.000	0.000
11	B	24	SER	0	-0.051	-0.022	13.365	0.029	0.029	0.000	0.000	0.000	0.000
12	B	25	VAL	0	-0.031	-0.011	14.380	0.001	0.001	0.000	0.000	0.000	0.000
13	B	26	ASP	-1	-0.821	-0.908	16.538	-0.084	-0.084	0.000	0.000	0.000	0.000
14	B	27	LYS	1	0.839	0.902	17.366	0.116	0.116	0.000	0.000	0.000	0.000
15	B	28	GLN	0	-0.052	-0.013	17.400	0.021	0.021	0.000	0.000	0.000	0.000
16	B	29	SER	0	0.036	0.014	20.619	0.014	0.014	0.000	0.000	0.000	0.000
17	B	30	HIS	0	-0.056	-0.038	21.824	0.017	0.017	0.000	0.000	0.000	0.000
18	B	31	LEU	0	-0.006	0.000	22.680	0.011	0.011	0.000	0.000	0.000	0.000
19	B	32	GLU	-1	-0.872	-0.936	24.492	-0.120	-0.120	0.000	0.000	0.000	0.000
20	B	33	GLU	-1	-0.852	-0.884	26.833	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	34	GLN	0	0.006	-0.009	28.186	0.004	0.004	0.000	0.000	0.000	0.000
22	B	35	LEU	0	0.007	0.026	28.448	0.008	0.008	0.000	0.000	0.000	0.000
23	B	36	ASN	0	-0.022	-0.026	29.615	0.010	0.010	0.000	0.000	0.000	0.000
24	B	37	LYS	1	0.790	0.882	32.331	0.069	0.069	0.000	0.000	0.000	0.000
25	B	38	SER	0	-0.017	-0.011	33.385	0.004	0.004	0.000	0.000	0.000	0.000
26	B	39	LEU	0	0.020	0.006	33.655	0.004	0.004	0.000	0.000	0.000	0.000
27	B	40	LYS	1	0.957	0.967	36.336	0.056	0.056	0.000	0.000	0.000	0.000
28	B	41	THR	0	-0.016	-0.011	38.533	0.004	0.004	0.000	0.000	0.000	0.000
29	B	42	ILE	0	0.034	0.027	38.138	0.003	0.003	0.000	0.000	0.000	0.000
30	B	43	ALA	0	-0.033	-0.013	40.418	0.002	0.002	0.000	0.000	0.000	0.000
31	B	44	SER	0	-0.105	-0.056	42.256	0.003	0.003	0.000	0.000	0.000	0.000
32	B	45	GLN	0	0.014	-0.004	43.590	0.001	0.001	0.000	0.000	0.000	0.000
33	B	46	LYS	1	0.814	0.909	44.483	0.046	0.046	0.000	0.000	0.000	0.000
34	B	47	ALA	0	0.099	0.047	46.392	0.001	0.001	0.000	0.000	0.000	0.000
35	B	48	ALA	0	0.006	0.016	49.799	0.002	0.002	0.000	0.000	0.000	0.000
36	B	49	ILE	0	0.014	-0.004	46.372	0.001	0.001	0.000	0.000	0.000	0.000
37	B	50	GLU	-1	-0.807	-0.888	48.616	-0.041	-0.041	0.000	0.000	0.000	0.000
38	B	51	ASN	0	-0.023	-0.029	51.036	0.002	0.002	0.000	0.000	0.000	0.000
39	B	52	TYR	0	-0.029	-0.001	51.466	0.001	0.001	0.000	0.000	0.000	0.000
40	B	53	ASN	0	-0.048	-0.050	49.178	0.001	0.001	0.000	0.000	0.000	0.000
41	B	54	GLN	0	-0.029	-0.003	53.219	0.000	0.000	0.000	0.000	0.000	0.000
42	B	55	LEU	0	0.038	0.033	56.355	0.001	0.001	0.000	0.000	0.000	0.000
43	B	56	LYS	1	0.886	0.937	51.593	0.032	0.032	0.000	0.000	0.000	0.000
44	B	57	GLU	-1	-0.900	-0.942	55.982	-0.029	-0.029	0.000	0.000	0.000	0.000
45	B	58	ASP	-1	-0.815	-0.899	57.647	-0.025	-0.025	0.000	0.000	0.000	0.000
46	B	59	TYR	0	-0.019	-0.006	59.234	0.001	0.001	0.000	0.000	0.000	0.000
47	B	60	ASN	0	-0.066	-0.046	56.193	0.000	0.000	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.020	-0.025	59.945	0.001	0.001	0.000	0.000	0.000	0.000
49	B	62	LEU	0	0.028	0.016	62.311	0.001	0.001	0.000	0.000	0.000	0.000
50	B	63	LYS	1	0.882	0.932	61.921	0.022	0.022	0.000	0.000	0.000	0.000
51	B	64	ARG	1	0.955	0.991	60.753	0.024	0.024	0.000	0.000	0.000	0.000
52	B	65	GLU	-1	-0.793	-0.871	65.268	-0.019	-0.019	0.000	0.000	0.000	0.000
53	B	66	LEU	0	-0.048	-0.011	68.111	0.001	0.001	0.000	0.000	0.000	0.000
54	B	67	SER	0	-0.086	-0.060	66.830	0.000	0.000	0.000	0.000	0.000	0.000
55	B	68	ASP	-1	-0.882	-0.941	67.880	-0.019	-0.019	0.000	0.000	0.000	0.000
56	B	69	ARG	1	0.838	0.894	70.678	0.018	0.018	0.000	0.000	0.000	0.000
57	B	70	ASP	-1	-0.846	-0.921	72.304	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	71	ASP	-1	-0.865	-0.910	72.458	-0.015	-0.015	0.000	0.000	0.000	0.000
59	B	72	GLU	-1	-0.863	-0.925	74.437	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	73	VAL	0	-0.018	-0.010	76.920	0.001	0.001	0.000	0.000	0.000	0.000
61	B	74	LYS	1	0.763	0.867	73.300	0.016	0.016	0.000	0.000	0.000	0.000
62	B	75	ARG	1	0.922	0.941	74.540	0.016	0.016	0.000	0.000	0.000	0.000
63	B	76	LEU	0	0.031	0.018	80.378	0.000	0.000	0.000	0.000	0.000	0.000
64	B	77	ARG	1	0.896	0.948	78.805	0.014	0.014	0.000	0.000	0.000	0.000
65	B	78	GLU	-1	-0.871	-0.917	81.396	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	79	ASP	-1	-0.841	-0.923	84.181	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	80	ILE	0	-0.040	-0.021	86.512	0.000	0.000	0.000	0.000	0.000	0.000
68	B	81	ALA	0	-0.008	0.002	87.833	0.000	0.000	0.000	0.000	0.000	0.000
69	B	82	LYS	1	0.769	0.862	84.336	0.012	0.012	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.891	-0.945	90.642	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	84	ASN	0	-0.071	-0.034	92.472	0.000	0.000	0.000	0.000	0.000	0.000
72	B	85	GLU	-1	-0.862	-0.926	92.643	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	86	LEU	0	-0.029	-0.019	93.677	0.000	0.000	0.000	0.000	0.000	0.000
74	B	87	ARG	1	0.784	0.860	96.608	0.009	0.009	0.000	0.000	0.000	0.000
75	B	88	THR	0	-0.017	0.002	98.195	0.000	0.000	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.800	0.876	99.081	0.008	0.008	0.000	0.000	0.000	0.000
77	B	90	ALA	0	0.009	0.006	100.911	0.000	0.000	0.000	0.000	0.000	0.000
78	B	91	GLU	-1	-0.821	-0.888	101.743	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	92	GLU	-1	-0.831	-0.887	104.115	-0.008	-0.008	0.000	0.000	0.000	0.000
80	B	93	GLU	-1	-0.851	-0.922	104.867	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	94	ALA	0	-0.021	-0.008	106.920	0.000	0.000	0.000	0.000	0.000	0.000
82	B	95	ASP	-1	-0.935	-0.963	108.661	-0.007	-0.007	0.000	0.000	0.000	0.000
83	B	96	LYS	1	0.797	0.888	107.854	0.007	0.007	0.000	0.000	0.000	0.000
84	B	97	LEU	0	0.002	0.003	111.210	0.000	0.000	0.000	0.000	0.000	0.000
85	B	98	ASN	0	-0.048	-0.026	112.843	0.000	0.000	0.000	0.000	0.000	0.000
86	B	99	LYS	1	0.863	0.913	114.318	0.007	0.007	0.000	0.000	0.000	0.000
87	B	100	GLU	-1	-0.846	-0.918	114.887	-0.006	-0.006	0.000	0.000	0.000	0.000
88	B	101	VAL	0	-0.041	-0.017	116.979	0.000	0.000	0.000	0.000	0.000	0.000
89	B	102	GLU	-1	-0.935	-0.941	119.669	-0.006	-0.006	0.000	0.000	0.000	0.000
90	B	103	ASP	-1	-0.870	-0.941	122.396	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	104	LEU	0	-0.036	-0.004	120.039	0.000	0.000	0.000	0.000	0.000	0.000
92	B	105	THR	0	-0.054	-0.055	122.444	0.000	0.000	0.000	0.000	0.000	0.000
93	B	106	ALA	0	0.032	0.023	125.047	0.000	0.000	0.000	0.000	0.000	0.000
94	B	107	SER	0	-0.014	-0.018	126.838	0.000	0.000	0.000	0.000	0.000	0.000
95	B	108	LEU	0	-0.059	-0.025	124.961	0.000	0.000	0.000	0.000	0.000	0.000
96	B	109	PHE	0	-0.034	-0.024	127.247	0.000	0.000	0.000	0.000	0.000	0.000
97	B	110	ASP	-1	-0.920	-0.942	130.885	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	111	GLU	-1	-0.879	-0.942	131.744	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	112	ALA	0	-0.028	-0.004	132.026	0.000	0.000	0.000	0.000	0.000	0.000
100	B	113	ASN	0	-0.077	-0.059	133.853	0.000	0.000	0.000	0.000	0.000	0.000
101	B	114	ASN	0	0.008	-0.013	136.589	0.000	0.000	0.000	0.000	0.000	0.000
102	B	115	MET	0	0.018	0.018	134.587	0.000	0.000	0.000	0.000	0.000	0.000
103	B	116	VAL	0	-0.035	-0.015	137.043	0.000	0.000	0.000	0.000	0.000	0.000
104	B	117	ALA	0	-0.060	-0.031	139.665	0.000	0.000	0.000	0.000	0.000	0.000
105	B	118	ASP	-1	-0.783	-0.875	142.036	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	119	ALA	0	0.081	0.048	142.991	0.000	0.000	0.000	0.000	0.000	0.000
107	B	120	ARG	1	0.888	0.935	141.404	0.005	0.005	0.000	0.000	0.000	0.000
108	B	121	LYS	1	0.810	0.899	143.123	0.004	0.004	0.000	0.000	0.000	0.000
109	B	122	GLU	-1	-0.902	-0.950	146.148	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	123	LYS	1	0.816	0.893	148.338	0.004	0.004	0.000	0.000	0.000	0.000
111	B	124	TYR	0	0.002	0.001	150.326	0.000	0.000	0.000	0.000	0.000	0.000
112	B	125	ALA	0	0.009	0.003	152.260	0.000	0.000	0.000	0.000	0.000	0.000
113	B	126	ILE	0	0.027	0.011	152.118	0.000	0.000	0.000	0.000	0.000	0.000
114	B	127	GLU	-1	-0.825	-0.912	152.389	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	128	ILE	0	-0.044	-0.016	155.824	0.000	0.000	0.000	0.000	0.000	0.000
116	B	129	LEU	0	0.000	0.002	157.613	0.000	0.000	0.000	0.000	0.000	0.000
117	B	130	ASN	0	-0.006	-0.002	158.830	0.000	0.000	0.000	0.000	0.000	0.000
118	B	131	LYS	1	0.964	1.000	155.918	0.004	0.004	0.000	0.000	0.000	0.000
119	B	132	ARG	1	0.945	0.958	162.180	0.003	0.003	0.000	0.000	0.000	0.000
120	B	133	LEU	0	-0.020	-0.011	162.792	0.000	0.000	0.000	0.000	0.000	0.000
121	B	134	THR	0	-0.001	-0.006	163.609	0.000	0.000	0.000	0.000	0.000	0.000
122	B	135	GLU	-1	-0.853	-0.904	166.091	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	136	GLN	0	0.012	0.011	168.035	0.000	0.000	0.000	0.000	0.000	0.000
124	B	137	LEU	0	-0.013	0.015	169.132	0.000	0.000	0.000	0.000	0.000	0.000
125	B	138	ARG	1	0.902	0.932	167.914	0.003	0.003	0.000	0.000	0.000	0.000
126	B	139	GLU	-1	-0.879	-0.924	172.690	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	140	LYS	1	0.795	0.873	173.174	0.003	0.003	0.000	0.000	0.000	0.000
128	B	141	ASP	-1	-0.826	-0.914	173.354	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	142	THR	0	-0.028	-0.023	176.353	0.000	0.000	0.000	0.000	0.000	0.000
130	B	143	LEU	0	-0.031	-0.005	178.780	0.000	0.000	0.000	0.000	0.000	0.000
131	B	144	LEU	0	0.018	0.019	178.661	0.000	0.000	0.000	0.000	0.000	0.000
132	B	145	ASP	-1	-0.867	-0.931	180.237	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	146	THR	0	-0.066	-0.037	182.554	0.000	0.000	0.000	0.000	0.000	0.000
134	B	147	LEU	0	0.002	-0.008	184.359	0.000	0.000	0.000	0.000	0.000	0.000
135	B	148	THR	0	-0.045	-0.027	184.144	0.000	0.000	0.000	0.000	0.000	0.000
136	B	149	LEU	0	-0.028	-0.020	186.503	0.000	0.000	0.000	0.000	0.000	0.000
137	B	150	GLN	0	-0.009	-0.011	188.207	0.000	0.000	0.000	0.000	0.000	0.000
138	B	151	LEU	0	0.019	0.011	188.605	0.000	0.000	0.000	0.000	0.000	0.000
139	B	152	LYS	1	0.935	0.974	188.957	0.003	0.003	0.000	0.000	0.000	0.000
140	B	153	ASN	0	-0.018	-0.018	192.284	0.000	0.000	0.000	0.000	0.000	0.000
141	B	154	LEU	0	0.033	0.014	194.771	0.000	0.000	0.000	0.000	0.000	0.000
142	B	155	LYS	1	0.954	0.975	193.147	0.003	0.003	0.000	0.000	0.000	0.000
143	B	156	LYS	1	0.980	0.991	196.910	0.002	0.002	0.000	0.000	0.000	0.000
144	B	157	VAL	0	0.018	0.024	198.687	0.000	0.000	0.000	0.000	0.000	0.000
145	B	158	MET	0	-0.030	-0.024	199.805	0.000	0.000	0.000	0.000	0.000	0.000
146	B	159	HIS	0	-0.044	-0.009	199.709	0.000	0.000	0.000	0.000	0.000	0.000
147	B	160	SER	0	-0.084	-0.062	202.636	0.000	0.000	0.000	0.000	0.000	0.000
148	B	161	LEU	0	-0.040	0.002	205.029	0.000	0.000	0.000	0.000	0.000	0.000
149	B	162	ASP	-1	-0.942	-0.963	206.227	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:SER)