FMO DATABASE

FMODB ID: R8998

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-813142.827904
FMO2-HF: Nuclear repulsion	752498.443762
FMO2-HF: Total energy	-60644.384143
FMO2-MP2: Total energy	-60822.209965

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.
-8.323	-6.788	7.908	-3.647	-5.795	0.022

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 : 0.024 / q_NPA : -0.005

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	0.022	0.028	2.261	-7.006	-4.777	3.119	-2.152	-3.196	0.021
4	B	17	LEU	0	0.035	0.020	2.153	-2.016	-2.965	4.790	-1.437	-2.404	0.001
5	B	18	SER	0	-0.005	0.011	4.138	0.292	0.547	-0.001	-0.058	-0.195	0.000
6	B	19	THR	0	0.055	0.006	5.689	0.281	0.281	0.000	0.000	0.000	0.000
7	B	20	GLN	0	0.060	0.037	8.113	0.004	0.004	0.000	0.000	0.000	0.000
8	B	21	LEU	0	-0.038	-0.007	8.540	0.026	0.026	0.000	0.000	0.000	0.000
9	B	22	ILE	0	0.016	-0.007	9.828	0.075	0.075	0.000	0.000	0.000	0.000
10	B	23	GLU	-1	-0.890	-0.948	11.786	0.028	0.028	0.000	0.000	0.000	0.000
11	B	24	SER	0	-0.149	-0.087	13.164	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	25	VAL	0	-0.004	-0.005	13.411	-0.025	-0.025	0.000	0.000	0.000	0.000
13	B	26	ASP	-1	-0.922	-0.949	15.997	0.067	0.067	0.000	0.000	0.000	0.000
14	B	27	LYS	1	0.950	0.959	17.055	0.017	0.017	0.000	0.000	0.000	0.000
15	B	28	GLN	0	-0.026	0.001	17.645	0.018	0.018	0.000	0.000	0.000	0.000
16	B	29	SER	0	0.051	0.015	19.947	0.007	0.007	0.000	0.000	0.000	0.000
17	B	30	HIS	0	0.009	0.010	21.890	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	31	LEU	0	-0.036	-0.015	23.160	0.001	0.001	0.000	0.000	0.000	0.000
19	B	32	GLU	-1	-0.922	-0.961	23.837	-0.047	-0.047	0.000	0.000	0.000	0.000
20	B	33	GLU	-1	-0.979	-0.967	26.511	0.021	0.021	0.000	0.000	0.000	0.000
21	B	34	GLN	0	0.005	-0.014	28.081	0.003	0.003	0.000	0.000	0.000	0.000
22	B	35	LEU	0	0.000	0.017	28.572	0.001	0.001	0.000	0.000	0.000	0.000
23	B	36	ASN	0	0.082	0.029	29.804	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	37	LYS	1	0.893	0.953	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	38	SER	0	-0.034	-0.010	33.628	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	39	LEU	0	0.024	-0.004	33.277	0.000	0.000	0.000	0.000	0.000	0.000
27	B	40	LYS	1	0.946	0.967	35.903	0.008	0.008	0.000	0.000	0.000	0.000
28	B	41	THR	0	-0.020	-0.013	37.995	0.003	0.003	0.000	0.000	0.000	0.000
29	B	42	ILE	0	0.032	0.032	38.011	0.001	0.001	0.000	0.000	0.000	0.000
30	B	43	ALA	0	-0.039	-0.019	40.310	0.000	0.000	0.000	0.000	0.000	0.000
31	B	44	SER	0	-0.112	-0.052	42.089	0.002	0.002	0.000	0.000	0.000	0.000
32	B	45	GLN	0	0.011	-0.011	43.607	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	46	LYS	1	0.933	0.985	43.909	0.028	0.028	0.000	0.000	0.000	0.000
34	B	47	ALA	0	0.107	0.059	46.329	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	48	ALA	0	-0.018	-0.016	49.454	0.000	0.000	0.000	0.000	0.000	0.000
36	B	49	ILE	0	0.001	0.008	46.706	0.000	0.000	0.000	0.000	0.000	0.000
37	B	50	GLU	-1	-0.900	-0.972	48.574	-0.025	-0.025	0.000	0.000	0.000	0.000
38	B	51	ASN	0	-0.037	-0.021	50.765	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	52	TYR	0	-0.043	-0.003	51.779	0.000	0.000	0.000	0.000	0.000	0.000
40	B	53	ASN	0	-0.016	-0.029	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	54	GLN	0	0.061	0.056	53.034	0.000	0.000	0.000	0.000	0.000	0.000
42	B	55	LEU	0	0.076	0.046	55.979	0.000	0.000	0.000	0.000	0.000	0.000
43	B	56	LYS	1	0.905	0.958	51.395	0.031	0.031	0.000	0.000	0.000	0.000
44	B	57	GLU	-1	-0.982	-0.983	55.683	-0.028	-0.028	0.000	0.000	0.000	0.000
45	B	58	ASP	-1	-0.824	-0.927	57.179	-0.021	-0.021	0.000	0.000	0.000	0.000
46	B	59	TYR	0	-0.012	0.007	59.306	0.000	0.000	0.000	0.000	0.000	0.000
47	B	60	ASN	0	-0.060	-0.041	56.570	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	61	THR	0	-0.065	-0.052	60.105	0.000	0.000	0.000	0.000	0.000	0.000
49	B	62	LEU	0	0.029	0.023	62.300	0.000	0.000	0.000	0.000	0.000	0.000
50	B	63	LYS	1	0.861	0.920	61.306	0.024	0.024	0.000	0.000	0.000	0.000
51	B	64	ARG	1	0.960	0.966	60.731	0.027	0.027	0.000	0.000	0.000	0.000
52	B	65	GLU	-1	-0.764	-0.834	65.114	-0.021	-0.021	0.000	0.000	0.000	0.000
53	B	66	LEU	0	-0.074	-0.017	67.966	0.001	0.001	0.000	0.000	0.000	0.000
54	B	67	SER	0	-0.121	-0.097	66.261	0.000	0.000	0.000	0.000	0.000	0.000
55	B	68	ASP	-1	-0.839	-0.922	68.120	-0.024	-0.024	0.000	0.000	0.000	0.000
56	B	69	ARG	1	0.827	0.889	70.689	0.019	0.019	0.000	0.000	0.000	0.000
57	B	70	ASP	-1	-0.919	-0.972	71.754	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	71	ASP	-1	-0.922	-0.958	71.912	-0.022	-0.022	0.000	0.000	0.000	0.000
59	B	72	GLU	-1	-0.853	-0.926	73.939	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	73	VAL	0	-0.028	-0.015	76.685	0.001	0.001	0.000	0.000	0.000	0.000
61	B	74	LYS	1	0.811	0.905	73.609	0.019	0.019	0.000	0.000	0.000	0.000
62	B	75	ARG	1	0.992	0.995	74.243	0.021	0.021	0.000	0.000	0.000	0.000
63	B	76	LEU	0	0.050	0.027	79.873	0.000	0.000	0.000	0.000	0.000	0.000
64	B	77	ARG	1	0.885	0.957	79.071	0.016	0.016	0.000	0.000	0.000	0.000
65	B	78	GLU	-1	-0.885	-0.944	81.688	-0.018	-0.018	0.000	0.000	0.000	0.000
66	B	79	ASP	-1	-0.869	-0.947	83.754	-0.016	-0.016	0.000	0.000	0.000	0.000
67	B	80	ILE	0	-0.082	-0.046	86.327	0.000	0.000	0.000	0.000	0.000	0.000
68	B	81	ALA	0	-0.031	-0.026	87.585	0.000	0.000	0.000	0.000	0.000	0.000
69	B	82	LYS	1	0.871	0.953	84.961	0.017	0.017	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.883	-0.946	90.636	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	84	ASN	0	-0.033	0.003	92.358	0.001	0.001	0.000	0.000	0.000	0.000
72	B	85	GLU	-1	-0.935	-0.979	92.516	-0.013	-0.013	0.000	0.000	0.000	0.000
73	B	86	LEU	0	-0.037	-0.030	93.546	0.000	0.000	0.000	0.000	0.000	0.000
74	B	87	ARG	1	0.946	0.980	96.641	0.011	0.011	0.000	0.000	0.000	0.000
75	B	88	THR	0	-0.020	0.003	97.691	0.000	0.000	0.000	0.000	0.000	0.000
76	B	89	LYS	1	0.995	0.993	98.925	0.012	0.012	0.000	0.000	0.000	0.000
77	B	90	ALA	0	-0.008	0.006	100.892	0.000	0.000	0.000	0.000	0.000	0.000
78	B	91	GLU	-1	-0.963	-1.001	102.220	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	92	GLU	-1	-0.941	-0.960	103.906	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	93	GLU	-1	-1.017	-1.001	104.365	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	94	ALA	0	-0.035	-0.019	106.791	0.000	0.000	0.000	0.000	0.000	0.000
82	B	95	ASP	-1	-0.874	-0.932	108.588	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	96	LYS	1	0.947	0.973	108.158	0.011	0.011	0.000	0.000	0.000	0.000
84	B	97	LEU	0	-0.053	-0.042	111.159	0.000	0.000	0.000	0.000	0.000	0.000
85	B	98	ASN	0	-0.089	-0.047	112.983	0.000	0.000	0.000	0.000	0.000	0.000
86	B	99	LYS	1	0.979	0.995	114.583	0.009	0.009	0.000	0.000	0.000	0.000
87	B	100	GLU	-1	-0.980	-1.005	115.287	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	101	VAL	0	-0.017	0.001	116.882	0.000	0.000	0.000	0.000	0.000	0.000
89	B	102	GLU	-1	-0.949	-0.975	119.475	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	103	ASP	-1	-0.913	-0.945	121.646	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	104	LEU	0	0.017	0.014	120.302	0.000	0.000	0.000	0.000	0.000	0.000
92	B	105	THR	0	-0.052	-0.045	122.509	0.000	0.000	0.000	0.000	0.000	0.000
93	B	106	ALA	0	0.069	0.041	125.107	0.000	0.000	0.000	0.000	0.000	0.000
94	B	107	SER	0	0.031	0.017	126.975	0.000	0.000	0.000	0.000	0.000	0.000
95	B	108	LEU	0	-0.069	-0.028	124.663	0.000	0.000	0.000	0.000	0.000	0.000
96	B	109	PHE	0	-0.082	-0.063	126.976	0.000	0.000	0.000	0.000	0.000	0.000
97	B	110	ASP	-1	-0.930	-0.950	130.730	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	111	GLU	-1	-0.904	-0.960	131.508	-0.007	-0.007	0.000	0.000	0.000	0.000
99	B	112	ALA	0	-0.039	-0.008	131.932	0.000	0.000	0.000	0.000	0.000	0.000
100	B	113	ASN	0	-0.022	-0.019	133.835	0.000	0.000	0.000	0.000	0.000	0.000
101	B	114	ASN	0	0.056	0.031	136.423	0.000	0.000	0.000	0.000	0.000	0.000
102	B	115	MET	0	0.021	0.016	134.004	0.000	0.000	0.000	0.000	0.000	0.000
103	B	116	VAL	0	-0.084	-0.025	137.101	0.000	0.000	0.000	0.000	0.000	0.000
104	B	117	ALA	0	-0.039	-0.038	139.723	0.000	0.000	0.000	0.000	0.000	0.000
105	B	118	ASP	-1	-0.906	-0.959	141.802	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	119	ALA	0	0.075	0.040	142.480	0.000	0.000	0.000	0.000	0.000	0.000
107	B	120	ARG	1	0.884	0.925	141.685	0.006	0.006	0.000	0.000	0.000	0.000
108	B	121	LYS	1	0.944	0.976	145.393	0.006	0.006	0.000	0.000	0.000	0.000
109	B	122	GLU	-1	-0.921	-0.955	146.059	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	123	LYS	1	0.884	0.969	148.217	0.006	0.006	0.000	0.000	0.000	0.000
111	B	124	TYR	0	0.024	0.013	150.093	0.000	0.000	0.000	0.000	0.000	0.000
112	B	125	ALA	0	0.006	-0.006	152.050	0.000	0.000	0.000	0.000	0.000	0.000
113	B	126	ILE	0	0.028	0.008	152.661	0.000	0.000	0.000	0.000	0.000	0.000
114	B	127	GLU	-1	-0.934	-0.993	152.048	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	128	ILE	0	-0.037	-0.010	155.723	0.000	0.000	0.000	0.000	0.000	0.000
116	B	129	LEU	0	0.009	-0.012	158.162	0.000	0.000	0.000	0.000	0.000	0.000
117	B	130	ASN	0	0.008	0.021	159.015	0.000	0.000	0.000	0.000	0.000	0.000
118	B	131	LYS	1	0.995	1.019	156.872	0.005	0.005	0.000	0.000	0.000	0.000
119	B	132	ARG	1	0.970	0.998	162.106	0.005	0.005	0.000	0.000	0.000	0.000
120	B	133	LEU	0	0.004	0.011	163.448	0.000	0.000	0.000	0.000	0.000	0.000
121	B	134	THR	0	-0.011	-0.041	163.382	0.000	0.000	0.000	0.000	0.000	0.000
122	B	135	GLU	-1	-0.936	-0.980	165.940	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	136	GLN	0	-0.089	-0.037	168.057	0.000	0.000	0.000	0.000	0.000	0.000
124	B	137	LEU	0	-0.041	-0.007	168.555	0.000	0.000	0.000	0.000	0.000	0.000
125	B	138	ARG	1	1.000	0.993	166.993	0.004	0.004	0.000	0.000	0.000	0.000
126	B	139	GLU	-1	-0.957	-0.975	172.303	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	140	LYS	1	0.906	0.959	173.340	0.004	0.004	0.000	0.000	0.000	0.000
128	B	141	ASP	-1	-0.846	-0.952	173.578	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	142	THR	0	-0.032	0.004	176.503	0.000	0.000	0.000	0.000	0.000	0.000
130	B	143	LEU	0	-0.026	-0.023	178.808	0.000	0.000	0.000	0.000	0.000	0.000
131	B	144	LEU	0	0.060	0.040	178.477	0.000	0.000	0.000	0.000	0.000	0.000
132	B	145	ASP	-1	-0.920	-0.949	179.345	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	146	THR	0	-0.051	-0.012	182.062	0.000	0.000	0.000	0.000	0.000	0.000
134	B	147	LEU	0	-0.013	-0.014	184.138	0.000	0.000	0.000	0.000	0.000	0.000
135	B	148	THR	0	-0.035	-0.012	183.726	0.000	0.000	0.000	0.000	0.000	0.000
136	B	149	LEU	0	-0.022	-0.034	186.491	0.000	0.000	0.000	0.000	0.000	0.000
137	B	150	GLN	0	-0.009	-0.020	187.686	0.000	0.000	0.000	0.000	0.000	0.000
138	B	151	LEU	0	0.029	0.011	189.273	0.000	0.000	0.000	0.000	0.000	0.000
139	B	152	LYS	1	0.940	0.981	189.462	0.004	0.004	0.000	0.000	0.000	0.000
140	B	153	ASN	0	-0.020	-0.007	191.829	0.000	0.000	0.000	0.000	0.000	0.000
141	B	154	LEU	0	0.063	0.030	194.565	0.000	0.000	0.000	0.000	0.000	0.000
142	B	155	LYS	1	0.898	0.967	193.174	0.004	0.004	0.000	0.000	0.000	0.000
143	B	156	LYS	1	0.972	0.976	196.573	0.003	0.003	0.000	0.000	0.000	0.000
144	B	157	VAL	0	0.055	0.017	198.567	0.000	0.000	0.000	0.000	0.000	0.000
145	B	158	MET	0	-0.032	-0.007	199.789	0.000	0.000	0.000	0.000	0.000	0.000
146	B	159	HIS	0	-0.050	-0.004	198.858	0.000	0.000	0.000	0.000	0.000	0.000
147	B	160	SER	0	-0.075	-0.055	202.572	0.000	0.000	0.000	0.000	0.000	0.000
148	B	161	LEU	0	-0.062	-0.027	204.923	0.000	0.000	0.000	0.000	0.000	0.000
149	B	162	ASP	-1	-0.928	-0.950	206.506	-0.003	-0.003	0.000	0.000	0.000	0.000

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