FMO DATABASE

FMODB ID: YVZY2

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:

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	-812992.234953
FMO2-HF: Nuclear repulsion	752344.667797
FMO2-HF: Total energy	-60647.567156
FMO2-MP2: Total energy	-60824.889081

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.
-12.038	-6.454	0.969	-2.741	-3.812	0.018

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 : -0.001

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	0.025	0.034	2.732	-4.610	-1.321	0.324	-1.615	-1.998	0.008
4	A	17	LEU	0	0.047	0.020	2.790	-5.787	-3.726	0.644	-1.032	-1.673	0.010
5	A	18	SER	0	0.018	0.005	4.075	-1.537	-1.303	0.001	-0.094	-0.141	0.000
6	A	19	THR	0	0.011	0.004	5.880	-0.451	-0.451	0.000	0.000	0.000	0.000
7	A	20	GLN	0	-0.018	-0.025	8.155	0.233	0.233	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.039	-0.007	7.951	-0.276	-0.276	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.016	0.000	9.679	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.844	-0.912	11.876	0.974	0.974	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.033	-0.020	12.846	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	25	VAL	0	0.013	0.016	13.736	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.860	-0.918	15.830	0.235	0.235	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.876	0.931	17.297	-0.395	-0.395	0.000	0.000	0.000	0.000
15	A	28	GLN	0	-0.028	-0.013	18.382	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	29	SER	0	0.029	0.006	19.580	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	30	HIS	0	-0.031	-0.022	20.693	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.058	-0.030	23.021	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.895	-0.932	23.240	0.061	0.061	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.832	-0.943	25.849	0.076	0.076	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.085	-0.045	26.908	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.050	0.027	28.837	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	36	ASN	0	0.051	0.029	29.976	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.854	0.932	30.797	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.031	-0.018	33.575	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	39	LEU	0	0.034	0.007	33.118	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	40	LYS	1	0.912	0.967	32.788	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	41	THR	0	0.000	0.010	38.045	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.004	0.013	38.768	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	43	ALA	0	-0.005	0.006	40.808	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	44	SER	0	-0.020	-0.028	42.139	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	45	GLN	0	-0.021	-0.022	42.423	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.811	0.897	45.213	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	47	ALA	0	0.057	0.031	47.036	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	48	ALA	0	-0.010	0.003	48.568	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	49	ILE	0	-0.028	-0.024	48.767	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.830	-0.894	50.140	0.028	0.028	0.000	0.000	0.000	0.000
38	A	51	ASN	0	-0.039	-0.029	52.557	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	52	TYR	0	-0.017	0.006	54.548	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	53	ASN	0	-0.058	-0.039	56.220	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	54	GLN	0	0.033	0.006	58.507	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.042	0.026	55.850	0.000	0.000	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.897	0.955	59.383	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.902	-0.948	61.644	0.022	0.022	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.822	-0.901	61.551	0.022	0.022	0.000	0.000	0.000	0.000
46	A	59	TYR	0	-0.034	-0.018	61.762	0.000	0.000	0.000	0.000	0.000	0.000
47	A	60	ASN	0	-0.048	-0.045	63.784	0.001	0.001	0.000	0.000	0.000	0.000
48	A	61	THR	0	0.006	0.006	66.734	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	62	LEU	0	0.021	0.014	64.334	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.866	0.928	65.769	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.873	0.952	69.083	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.718	-0.837	70.456	0.018	0.018	0.000	0.000	0.000	0.000
53	A	66	LEU	0	-0.016	-0.010	68.142	0.000	0.000	0.000	0.000	0.000	0.000
54	A	67	SER	0	0.009	0.002	71.613	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.917	-0.957	74.516	0.018	0.018	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.763	0.847	73.198	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.892	-0.942	73.921	0.022	0.022	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.892	-0.958	76.740	0.019	0.019	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.895	-0.919	78.064	0.016	0.016	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.035	0.006	76.590	0.000	0.000	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.755	0.876	78.843	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.990	0.999	82.289	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.051	0.025	81.369	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.882	0.939	80.678	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.889	-0.923	85.452	0.016	0.016	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.918	-0.969	88.034	0.014	0.014	0.000	0.000	0.000	0.000
67	A	80	ILE	0	-0.009	-0.008	85.306	0.000	0.000	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.028	-0.011	89.371	0.000	0.000	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.839	0.904	91.104	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	83	GLU	-1	-0.872	-0.934	92.433	0.012	0.012	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.033	-0.005	92.121	0.000	0.000	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.889	-0.930	94.168	0.013	0.013	0.000	0.000	0.000	0.000
73	A	86	LEU	0	0.000	-0.011	97.156	0.000	0.000	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.761	0.851	94.665	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.015	-0.033	96.945	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.835	0.926	99.527	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	90	ALA	0	0.064	0.032	102.369	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.853	-0.891	98.778	0.012	0.012	0.000	0.000	0.000	0.000
79	A	92	GLU	-1	-0.817	-0.907	102.944	0.012	0.012	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-1.001	-0.993	104.761	0.010	0.010	0.000	0.000	0.000	0.000
81	A	94	ALA	0	0.029	0.012	106.317	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.868	-0.910	105.727	0.011	0.011	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.841	0.903	107.810	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	97	LEU	0	0.034	0.028	110.327	0.000	0.000	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.071	-0.054	110.223	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.886	0.931	108.264	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.967	-0.971	113.662	0.009	0.009	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.013	-0.011	116.119	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.961	-0.971	113.436	0.009	0.009	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.905	-0.925	117.794	0.009	0.009	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.026	0.010	119.672	0.000	0.000	0.000	0.000	0.000	0.000
92	A	105	THR	0	-0.071	-0.056	120.695	0.000	0.000	0.000	0.000	0.000	0.000
93	A	106	ALA	0	-0.026	-0.020	121.500	0.000	0.000	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.009	-0.026	122.750	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.012	0.008	125.267	0.000	0.000	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.051	-0.033	125.649	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	ASP	-1	-0.951	-0.963	127.342	0.008	0.008	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.897	-0.946	129.253	0.008	0.008	0.000	0.000	0.000	0.000
99	A	112	ALA	0	0.001	-0.002	131.296	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.038	-0.031	130.222	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.040	-0.023	133.373	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	MET	0	0.033	0.020	134.633	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	VAL	0	-0.038	-0.021	137.027	0.000	0.000	0.000	0.000	0.000	0.000
104	A	117	ALA	0	-0.026	-0.019	137.256	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.822	-0.888	138.799	0.007	0.007	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.075	0.048	141.143	0.000	0.000	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.886	0.937	139.225	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	121	LYS	1	0.803	0.889	139.273	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	122	GLU	-1	-0.901	-0.947	145.302	0.006	0.006	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.810	0.886	147.156	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	TYR	0	-0.004	-0.011	147.803	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.019	0.010	149.589	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ILE	0	0.018	0.001	151.508	0.000	0.000	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.847	-0.894	151.053	0.005	0.005	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.012	-0.008	152.108	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.031	-0.019	155.440	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	ASN	0	0.043	0.010	156.346	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.935	0.982	157.259	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.985	0.978	156.710	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.002	0.006	161.841	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.027	-0.012	161.993	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-1.012	-0.992	163.899	0.005	0.005	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.053	0.024	165.905	0.000	0.000	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.004	0.009	167.479	0.000	0.000	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.978	0.984	165.981	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-0.895	-0.955	170.397	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.876	0.919	170.439	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.959	-0.963	173.017	0.004	0.004	0.000	0.000	0.000	0.000
129	A	142	THR	0	-0.015	-0.018	174.971	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	LEU	0	-0.028	-0.013	176.113	0.000	0.000	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.029	0.019	177.989	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.821	-0.879	179.315	0.004	0.004	0.000	0.000	0.000	0.000
133	A	146	THR	0	-0.080	-0.040	181.385	0.000	0.000	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.045	0.019	181.834	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	THR	0	-0.031	-0.027	182.974	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	LEU	0	-0.037	-0.018	185.651	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	GLN	0	0.000	-0.015	186.042	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	LEU	0	-0.018	-0.003	186.852	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.936	0.970	187.146	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	153	ASN	0	0.030	0.008	191.939	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	LEU	0	0.032	0.021	193.013	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.934	0.961	191.959	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.878	0.934	196.093	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.007	-0.002	197.830	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	MET	0	0.002	0.013	198.004	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.070	-0.018	198.502	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	SER	0	0.002	-0.020	202.355	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.002	0.010	205.051	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	ASP	-1	-0.964	-0.971	208.063	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)