FMO DATABASE

FMODB ID: 4J99N

Calculation Name: 2OCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OCY

Chain ID: A

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	-814498.247435
FMO2-HF: Nuclear repulsion	753854.496523
FMO2-HF: Total energy	-60643.750913
FMO2-MP2: Total energy	-60821.616574

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:14:SER)

Summations of interaction energy for fragment #1(A: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.
-10.531	-5.651	0.471	-2.157	-3.194	0.017

Interaction energy analysis for fragmet #1(A: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	A	16	ALA	0	0.026	0.016	2.809	-3.920	-0.834	0.292	-1.366	-2.012	0.007
4	A	17	LEU	0	0.036	0.013	3.060	-4.922	-3.232	0.180	-0.769	-1.101	0.010
5	A	18	SER	0	0.056	0.028	4.850	-1.591	-1.487	-0.001	-0.022	-0.081	0.000
6	A	19	THR	0	-0.002	0.023	6.406	-0.352	-0.352	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.030	0.011	7.652	0.303	0.303	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.004	-0.003	8.257	-0.315	-0.315	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.010	-0.010	10.050	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.875	-0.927	12.102	0.891	0.891	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.057	-0.030	13.489	-0.103	-0.103	0.000	0.000	0.000	0.000
12	A	25	VAL	0	-0.012	-0.003	13.921	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.838	-0.916	16.250	0.290	0.290	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.873	0.925	17.803	-0.426	-0.426	0.000	0.000	0.000	0.000
15	A	28	GLN	0	0.061	0.026	18.572	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	29	SER	0	0.028	0.004	19.971	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	30	HIS	0	-0.083	-0.041	21.170	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.065	-0.043	22.980	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.907	-0.929	24.266	0.087	0.087	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.864	-0.954	26.198	0.099	0.099	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.040	-0.002	27.767	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	35	LEU	0	-0.003	-0.008	29.087	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	36	ASN	0	0.035	0.011	30.147	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.871	0.949	31.285	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.093	-0.051	34.039	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	39	LEU	0	0.041	0.010	33.167	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	40	LYS	1	1.000	1.003	35.524	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	41	THR	0	-0.073	-0.016	38.347	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	42	ILE	0	-0.048	-0.027	38.933	0.001	0.001	0.000	0.000	0.000	0.000
30	A	43	ALA	0	0.035	0.002	41.646	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	44	SER	0	0.016	0.015	43.311	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	45	GLN	0	0.014	-0.005	43.414	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.930	0.985	45.766	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	47	ALA	0	0.115	0.042	47.508	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	48	ALA	0	-0.017	-0.006	48.960	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	49	ILE	0	-0.095	-0.031	49.159	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.938	-0.976	50.440	0.038	0.038	0.000	0.000	0.000	0.000
38	A	51	ASN	0	-0.079	-0.032	53.261	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	52	TYR	0	0.007	-0.006	54.796	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	53	ASN	0	-0.038	-0.032	56.733	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	54	GLN	0	0.075	0.030	59.121	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.027	0.039	56.788	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.931	0.956	60.024	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.935	-0.952	62.382	0.027	0.027	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.797	-0.924	62.141	0.027	0.027	0.000	0.000	0.000	0.000
46	A	59	TYR	0	-0.044	-0.012	62.416	0.000	0.000	0.000	0.000	0.000	0.000
47	A	60	ASN	0	0.020	-0.020	64.364	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.099	-0.020	66.680	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.003	-0.007	64.680	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.813	0.917	66.299	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.926	0.964	69.453	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.817	-0.909	70.757	0.021	0.021	0.000	0.000	0.000	0.000
53	A	66	LEU	0	-0.032	-0.003	68.996	0.000	0.000	0.000	0.000	0.000	0.000
54	A	67	SER	0	0.050	0.003	72.033	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.964	-0.969	74.710	0.021	0.021	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.931	0.967	73.590	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.882	-0.926	74.518	0.024	0.024	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.917	-0.981	77.079	0.021	0.021	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.970	-0.988	79.179	0.017	0.017	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.021	-0.013	77.296	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.814	0.914	78.645	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	75	ARG	1	1.008	1.021	82.887	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.052	0.034	81.800	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.904	0.962	81.569	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.998	-0.987	85.961	0.017	0.017	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.877	-0.963	88.440	0.015	0.015	0.000	0.000	0.000	0.000
67	A	80	ILE	0	-0.022	0.000	85.195	0.000	0.000	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.016	-0.022	89.498	0.000	0.000	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.931	0.957	91.244	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	83	GLU	-1	-0.860	-0.936	92.428	0.013	0.013	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.102	-0.048	92.624	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.991	-0.984	94.523	0.014	0.014	0.000	0.000	0.000	0.000
73	A	86	LEU	0	0.028	-0.010	97.302	0.000	0.000	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.908	0.984	93.918	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.066	0.017	97.442	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.902	0.966	99.981	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	90	ALA	0	0.045	0.017	102.539	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-1.033	-1.015	98.947	0.012	0.012	0.000	0.000	0.000	0.000
79	A	92	GLU	-1	-0.999	-1.011	102.858	0.012	0.012	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-1.001	-0.978	105.103	0.010	0.010	0.000	0.000	0.000	0.000
81	A	94	ALA	0	0.010	-0.018	107.083	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.910	-0.945	105.421	0.011	0.011	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.944	0.961	108.214	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	97	LEU	0	0.060	0.052	110.791	0.000	0.000	0.000	0.000	0.000	0.000
85	A	98	ASN	0	0.004	-0.007	109.942	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.908	0.956	108.773	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.965	-0.989	113.551	0.009	0.009	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.058	-0.026	116.221	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.963	-0.986	114.105	0.009	0.009	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.889	-0.939	118.070	0.009	0.009	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.019	0.014	119.934	0.000	0.000	0.000	0.000	0.000	0.000
92	A	105	THR	0	-0.050	-0.024	121.408	0.000	0.000	0.000	0.000	0.000	0.000
93	A	106	ALA	0	-0.016	-0.020	121.731	0.000	0.000	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.021	0.000	123.128	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.028	-0.009	125.616	0.000	0.000	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.015	-0.015	125.978	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	ASP	-1	-0.923	-0.928	127.550	0.008	0.008	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.847	-0.941	129.422	0.008	0.008	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.038	-0.015	131.334	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.086	-0.071	131.755	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.055	-0.015	133.440	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	MET	0	0.050	0.016	134.923	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	VAL	0	-0.056	-0.024	137.079	0.000	0.000	0.000	0.000	0.000	0.000
104	A	117	ALA	0	-0.064	-0.044	137.799	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.846	-0.937	139.248	0.007	0.007	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.103	0.088	141.504	0.000	0.000	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.902	0.941	139.531	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	121	LYS	1	0.902	0.955	139.990	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	122	GLU	-1	-0.879	-0.945	145.101	0.006	0.006	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.853	0.928	147.088	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	TYR	0	-0.008	-0.024	147.826	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.041	0.022	149.662	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ILE	0	0.013	0.009	151.680	0.000	0.000	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.955	-0.969	151.604	0.005	0.005	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.068	-0.028	153.114	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	LEU	0	0.038	0.010	155.574	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.009	0.001	157.352	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.941	0.944	156.382	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.959	0.967	157.038	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.015	0.001	162.050	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.054	0.015	161.709	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.960	-0.971	164.156	0.004	0.004	0.000	0.000	0.000	0.000
123	A	136	GLN	0	-0.021	-0.027	166.088	0.000	0.000	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.009	0.012	167.014	0.000	0.000	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.996	0.985	166.667	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-0.961	-0.977	170.358	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	LYS	1	1.003	0.981	171.209	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.988	-0.974	173.328	0.004	0.004	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.075	0.039	175.111	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	LEU	0	-0.103	-0.040	176.628	0.000	0.000	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.021	0.012	177.489	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.857	-0.925	179.400	0.004	0.004	0.000	0.000	0.000	0.000
133	A	146	THR	0	0.039	0.017	181.292	0.000	0.000	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.050	0.021	182.279	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	THR	0	-0.062	-0.025	182.752	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	LEU	0	-0.042	-0.027	185.468	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	GLN	0	-0.086	-0.057	186.413	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	LEU	0	-0.003	0.013	187.401	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.963	0.959	188.261	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	153	ASN	0	0.029	0.013	191.731	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	LEU	0	0.020	0.019	193.284	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.894	0.945	191.958	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.988	0.991	196.283	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.035	0.011	198.181	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	MET	0	-0.005	-0.011	198.048	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.101	-0.047	198.326	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.006	-0.002	202.884	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	LEU	0	0.002	0.005	205.404	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	ASP	-1	-0.954	-0.969	208.084	0.003	0.003	0.000	0.000	0.000	0.000

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