FMO DATABASE

FMODB ID: 5J22Z

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	OptHSide
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	-814321.872123
FMO2-HF: Nuclear repulsion	753676.211798
FMO2-HF: Total energy	-60645.660325
FMO2-MP2: Total energy	-60823.358592

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.
-10.034	-5.169	0.467	-2.173	-3.16	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 : 0.021 / 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	0.028	0.015	2.819	-3.716	-0.610	0.278	-1.373	-2.011	0.007
4	A	17	LEU	0	0.033	0.010	3.059	-4.805	-3.046	0.189	-0.800	-1.149	0.010
5	A	18	SER	0	0.039	0.025	4.823	-1.311	-1.311	0.000	0.000	0.000	0.000
6	A	19	THR	0	0.031	0.034	6.366	-0.330	-0.330	0.000	0.000	0.000	0.000
7	A	20	GLN	0	-0.028	-0.015	8.235	0.167	0.167	0.000	0.000	0.000	0.000
8	A	21	LEU	0	-0.012	-0.008	8.337	-0.307	-0.307	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.006	-0.018	10.002	-0.161	-0.161	0.000	0.000	0.000	0.000
10	A	23	GLU	-1	-0.824	-0.897	12.063	0.890	0.890	0.000	0.000	0.000	0.000
11	A	24	SER	0	-0.045	-0.026	13.435	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	25	VAL	0	0.004	0.003	14.024	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	26	ASP	-1	-0.851	-0.914	16.210	0.258	0.258	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.870	0.924	17.756	-0.415	-0.415	0.000	0.000	0.000	0.000
15	A	28	GLN	0	0.038	0.024	18.717	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	29	SER	0	0.027	-0.002	19.820	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	30	HIS	0	-0.078	-0.038	21.213	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.057	-0.041	23.234	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.902	-0.931	23.876	0.086	0.086	0.000	0.000	0.000	0.000
20	A	33	GLU	-1	-0.870	-0.954	26.157	0.091	0.091	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.037	-0.015	27.370	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	35	LEU	0	0.009	-0.001	29.040	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	36	ASN	0	0.068	0.031	30.134	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.829	0.927	31.013	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	38	SER	0	-0.054	-0.027	33.949	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	39	LEU	0	0.023	0.001	33.321	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	40	LYS	1	0.958	0.990	33.632	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	41	THR	0	-0.047	-0.010	38.530	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	42	ILE	0	-0.042	-0.032	39.151	0.001	0.001	0.000	0.000	0.000	0.000
30	A	43	ALA	0	0.035	0.019	41.602	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	44	SER	0	0.023	0.016	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	45	GLN	0	-0.009	-0.021	42.714	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	46	LYS	1	0.867	0.935	45.722	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	47	ALA	0	0.099	0.037	47.464	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	48	ALA	0	0.004	0.008	48.919	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	49	ILE	0	-0.075	-0.019	49.250	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.862	-0.921	50.514	0.036	0.036	0.000	0.000	0.000	0.000
38	A	51	ASN	0	-0.122	-0.066	53.127	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	52	TYR	0	0.011	0.003	54.930	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	53	ASN	0	-0.036	-0.036	56.687	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	54	GLN	0	0.040	0.005	59.025	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	55	LEU	0	0.036	0.040	56.727	0.000	0.000	0.000	0.000	0.000	0.000
43	A	56	LYS	1	0.933	0.957	59.981	-0.035	-0.035	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.929	-0.946	62.337	0.025	0.025	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.796	-0.893	62.169	0.025	0.025	0.000	0.000	0.000	0.000
46	A	59	TYR	0	-0.030	-0.007	62.286	0.000	0.000	0.000	0.000	0.000	0.000
47	A	60	ASN	0	0.019	-0.017	64.322	0.000	0.000	0.000	0.000	0.000	0.000
48	A	61	THR	0	-0.081	-0.029	66.923	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	62	LEU	0	-0.001	-0.004	64.788	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.816	0.911	66.081	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	64	ARG	1	0.904	0.956	69.410	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.714	-0.850	70.766	0.020	0.020	0.000	0.000	0.000	0.000
53	A	66	LEU	0	-0.031	0.000	68.616	0.000	0.000	0.000	0.000	0.000	0.000
54	A	67	SER	0	0.032	0.008	71.994	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.946	-0.973	74.668	0.020	0.020	0.000	0.000	0.000	0.000
56	A	69	ARG	1	0.814	0.891	73.513	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	70	ASP	-1	-0.893	-0.942	74.279	0.023	0.023	0.000	0.000	0.000	0.000
58	A	71	ASP	-1	-0.883	-0.952	77.039	0.020	0.020	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.934	-0.950	78.605	0.017	0.017	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.032	-0.007	76.949	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	74	LYS	1	0.758	0.876	78.682	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	75	ARG	1	1.014	1.016	82.848	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.054	0.041	81.593	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.916	0.965	81.788	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.935	-0.944	85.925	0.016	0.016	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.905	-0.971	88.452	0.014	0.014	0.000	0.000	0.000	0.000
67	A	80	ILE	0	-0.011	-0.001	85.284	0.000	0.000	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.001	-0.014	89.444	0.000	0.000	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.884	0.920	91.208	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	83	GLU	-1	-0.899	-0.953	92.453	0.012	0.012	0.000	0.000	0.000	0.000
71	A	84	ASN	0	-0.068	-0.022	92.476	0.000	0.000	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.965	-0.966	94.489	0.013	0.013	0.000	0.000	0.000	0.000
73	A	86	LEU	0	0.030	-0.006	97.267	0.000	0.000	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.758	0.865	94.354	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	88	THR	0	0.043	-0.002	97.390	0.000	0.000	0.000	0.000	0.000	0.000
76	A	89	LYS	1	0.828	0.915	99.948	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	90	ALA	0	0.059	0.019	102.515	0.000	0.000	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.901	-0.913	98.789	0.012	0.012	0.000	0.000	0.000	0.000
79	A	92	GLU	-1	-0.867	-0.931	102.827	0.011	0.011	0.000	0.000	0.000	0.000
80	A	93	GLU	-1	-0.990	-0.978	105.071	0.010	0.010	0.000	0.000	0.000	0.000
81	A	94	ALA	0	0.024	-0.004	106.989	0.000	0.000	0.000	0.000	0.000	0.000
82	A	95	ASP	-1	-0.858	-0.896	106.099	0.010	0.010	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.879	0.925	108.184	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	97	LEU	0	0.056	0.050	110.759	0.000	0.000	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.020	-0.025	110.256	0.000	0.000	0.000	0.000	0.000	0.000
86	A	99	LYS	1	0.852	0.911	108.508	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.968	-0.984	113.530	0.009	0.009	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.054	-0.028	116.190	0.000	0.000	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.962	-0.967	113.733	0.009	0.009	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.888	-0.927	118.064	0.009	0.009	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.060	0.029	119.930	0.000	0.000	0.000	0.000	0.000	0.000
92	A	105	THR	0	-0.089	-0.057	121.017	0.000	0.000	0.000	0.000	0.000	0.000
93	A	106	ALA	0	-0.019	-0.021	121.710	0.000	0.000	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.023	-0.011	123.190	0.000	0.000	0.000	0.000	0.000	0.000
95	A	108	LEU	0	-0.018	-0.004	125.616	0.000	0.000	0.000	0.000	0.000	0.000
96	A	109	PHE	0	-0.035	-0.021	125.704	0.000	0.000	0.000	0.000	0.000	0.000
97	A	110	ASP	-1	-0.918	-0.932	127.499	0.007	0.007	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.870	-0.949	129.422	0.007	0.007	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.018	-0.005	131.333	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.074	-0.064	130.497	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	ASN	0	-0.063	-0.031	133.444	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	MET	0	0.022	0.005	134.810	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	VAL	0	-0.069	-0.030	137.078	0.000	0.000	0.000	0.000	0.000	0.000
104	A	117	ALA	0	-0.047	-0.031	137.741	0.000	0.000	0.000	0.000	0.000	0.000
105	A	118	ASP	-1	-0.765	-0.885	138.979	0.006	0.006	0.000	0.000	0.000	0.000
106	A	119	ALA	0	0.103	0.087	141.504	0.000	0.000	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.950	0.963	139.685	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	121	LYS	1	0.810	0.906	138.957	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	122	GLU	-1	-0.893	-0.955	145.101	0.006	0.006	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.716	0.846	147.087	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	124	TYR	0	0.008	-0.016	147.840	0.000	0.000	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.045	0.025	149.662	0.000	0.000	0.000	0.000	0.000	0.000
113	A	126	ILE	0	0.013	0.015	151.680	0.000	0.000	0.000	0.000	0.000	0.000
114	A	127	GLU	-1	-0.863	-0.906	150.773	0.005	0.005	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.061	-0.031	152.600	0.000	0.000	0.000	0.000	0.000	0.000
116	A	129	LEU	0	0.048	0.011	155.512	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.015	0.000	157.003	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	LYS	1	0.945	0.956	156.803	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	132	ARG	1	0.948	0.967	156.958	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	133	LEU	0	0.027	0.010	161.970	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.047	0.005	161.743	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.976	-0.984	164.294	0.004	0.004	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.022	-0.003	166.088	0.000	0.000	0.000	0.000	0.000	0.000
124	A	137	LEU	0	0.001	0.019	167.397	0.000	0.000	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.994	0.984	166.462	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	GLU	-1	-0.932	-0.970	170.358	0.004	0.004	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.935	0.956	170.605	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.970	-0.974	173.182	0.004	0.004	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.019	0.011	175.111	0.000	0.000	0.000	0.000	0.000	0.000
130	A	143	LEU	0	-0.094	-0.031	176.352	0.000	0.000	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.033	0.024	177.945	0.000	0.000	0.000	0.000	0.000	0.000
132	A	145	ASP	-1	-0.832	-0.911	179.554	0.003	0.003	0.000	0.000	0.000	0.000
133	A	146	THR	0	0.029	0.011	181.656	0.000	0.000	0.000	0.000	0.000	0.000
134	A	147	LEU	0	0.011	0.008	181.988	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	THR	0	-0.064	-0.037	182.853	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	LEU	0	-0.048	-0.022	185.468	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	GLN	0	-0.056	-0.048	186.163	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	LEU	0	0.008	0.015	187.476	0.000	0.000	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.969	0.966	187.690	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	153	ASN	0	0.020	0.007	192.049	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	LEU	0	0.024	0.020	193.084	0.000	0.000	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.902	0.950	192.017	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	156	LYS	1	1.003	0.999	196.283	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.043	0.007	198.179	0.000	0.000	0.000	0.000	0.000	0.000
145	A	158	MET	0	-0.017	-0.017	198.163	0.000	0.000	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.090	-0.046	198.579	0.000	0.000	0.000	0.000	0.000	0.000
147	A	160	SER	0	-0.001	0.001	202.884	0.000	0.000	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.021	-0.006	205.404	0.000	0.000	0.000	0.000	0.000	0.000
149	A	162	ASP	-1	-0.942	-0.961	208.126	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)