FMO DATABASE

FMODB ID: P3J8L

Calculation Name: 2OCT-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OCT

Chain ID: A

ChEMBL ID:

UniProt ID: P04080

Base Structure: X-ray

Registration Date: 2018-06-04

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-696058.701527
FMO2-HF: Nuclear repulsion	653423.803517
FMO2-HF: Total energy	-42634.89801
FMO2-MP2: Total energy	-42759.799729

3D Structure Molmil

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:1:ACE)

Summations of interaction energy for fragment #1(A:1:ACE)

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.
1.496	2.449	-0.007	-0.401	-0.545	0

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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].
3	A	3	SER	0	-0.006	-0.018	3.635	1.236	2.189	-0.007	-0.401	-0.545
4	A	4	GLY	0	0.137	0.112	5.511	-0.159	-0.159	0.000	0.000	0.000
5	A	5	ALA	0	-0.044	-0.022	8.393	0.078	0.078	0.000	0.000	0.000
6	A	6	PRO	0	0.040	0.026	10.124	-0.156	-0.156	0.000	0.000	0.000
7	A	7	SER	0	0.015	0.002	11.282	0.018	0.018	0.000	0.000	0.000
8	A	8	ALA	0	0.033	0.030	12.203	0.083	0.083	0.000	0.000	0.000
9	A	9	THR	0	-0.049	-0.029	14.836	-0.034	-0.034	0.000	0.000	0.000
10	A	10	GLN	0	0.005	0.020	13.593	0.010	0.010	0.000	0.000	0.000
11	A	11	PRO	0	0.034	0.016	18.508	0.016	0.016	0.000	0.000	0.000
12	A	12	ALA	0	0.014	0.007	21.107	-0.022	-0.022	0.000	0.000	0.000
13	A	13	THR	0	0.034	0.008	20.280	0.018	0.018	0.000	0.000	0.000
14	A	14	ALA	0	0.053	0.008	23.217	0.007	0.007	0.000	0.000	0.000
15	A	15	GLU	-1	-0.872	-0.921	20.812	-0.201	-0.201	0.000	0.000	0.000
16	A	16	THR	0	-0.030	-0.030	20.814	0.006	0.006	0.000	0.000	0.000
17	A	17	GLN	0	-0.021	-0.019	22.931	0.009	0.009	0.000	0.000	0.000
18	A	18	HIS	0	-0.005	0.011	25.234	0.020	0.020	0.000	0.000	0.000
19	A	19	ILE	0	0.007	0.008	20.515	0.009	0.009	0.000	0.000	0.000
20	A	20	ALA	0	-0.015	-0.007	25.136	0.011	0.011	0.000	0.000	0.000
21	A	21	ASP	-1	-0.834	-0.920	27.660	-0.101	-0.101	0.000	0.000	0.000
22	A	22	GLN	0	0.051	0.071	26.707	0.005	0.005	0.000	0.000	0.000
23	A	23	VAL	0	-0.009	0.000	26.603	0.008	0.008	0.000	0.000	0.000
24	A	24	ARG	1	0.783	0.889	29.740	0.086	0.086	0.000	0.000	0.000
25	A	25	SER	0	0.025	0.004	32.520	0.007	0.007	0.000	0.000	0.000
26	A	26	GLN	0	0.090	0.100	30.268	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.016	-0.010	30.943	0.005	0.005	0.000	0.000	0.000
28	A	28	GLU	-1	-0.758	-0.879	33.876	-0.066	-0.066	0.000	0.000	0.000
29	A	29	GLU	-1	-0.840	-0.864	37.031	-0.052	-0.052	0.000	0.000	0.000
30	A	30	LYS	1	0.823	0.938	34.200	0.069	0.069	0.000	0.000	0.000
31	A	31	TYR	0	0.018	0.088	33.925	0.004	0.004	0.000	0.000	0.000
32	A	32	ASN	0	0.041	0.062	39.611	0.003	0.003	0.000	0.000	0.000
33	A	33	LYS	1	0.874	0.955	39.276	0.058	0.058	0.000	0.000	0.000
34	A	34	LYS	1	1.049	1.054	40.017	0.058	0.058	0.000	0.000	0.000
35	A	35	PHE	0	-0.029	-0.007	35.266	0.003	0.003	0.000	0.000	0.000
36	A	36	PRO	0	-0.010	-0.009	38.687	-0.001	-0.001	0.000	0.000	0.000
37	A	37	VAL	0	-0.009	-0.016	34.873	0.000	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.017	0.003	29.933	0.001	0.001	0.000	0.000	0.000
39	A	39	LYS	1	0.971	1.007	30.328	0.090	0.090	0.000	0.000	0.000
40	A	40	ALA	0	0.024	0.018	25.308	0.000	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.056	0.025	26.290	0.001	0.001	0.000	0.000	0.000
42	A	42	SER	0	0.019	0.042	22.237	0.002	0.002	0.000	0.000	0.000
43	A	43	PHE	0	-0.014	0.006	15.787	0.010	0.010	0.000	0.000	0.000
44	A	44	LYS	1	0.901	0.954	15.875	0.207	0.207	0.000	0.000	0.000
45	A	45	SER	0	0.041	0.025	12.698	-0.022	-0.022	0.000	0.000	0.000
46	A	46	GLN	0	-0.009	-0.012	11.833	-0.026	-0.026	0.000	0.000	0.000
47	A	47	VAL	0	0.004	0.015	8.006	0.069	0.069	0.000	0.000	0.000
48	A	48	VAL	0	-0.019	-0.015	10.626	0.070	0.070	0.000	0.000	0.000
49	A	49	ALA	0	0.013	-0.005	10.407	-0.019	-0.019	0.000	0.000	0.000
50	A	50	GLY	0	0.009	0.002	12.412	0.043	0.043	0.000	0.000	0.000
51	A	51	THR	0	-0.036	-0.003	14.972	-0.015	-0.015	0.000	0.000	0.000
52	A	52	ASN	0	0.032	0.025	18.693	0.007	0.007	0.000	0.000	0.000
53	A	53	TYR	0	-0.022	-0.006	20.999	0.003	0.003	0.000	0.000	0.000
54	A	54	PHE	0	0.013	0.005	24.744	-0.004	-0.004	0.000	0.000	0.000
55	A	55	ILE	0	-0.015	-0.013	27.023	0.003	0.003	0.000	0.000	0.000
56	A	56	LYS	1	0.826	0.901	30.556	0.012	0.012	0.000	0.000	0.000
57	A	57	VAL	0	-0.016	-0.013	33.430	0.003	0.003	0.000	0.000	0.000
58	A	58	HIS	0	-0.019	0.018	36.085	-0.001	-0.001	0.000	0.000	0.000
59	A	59	VAL	0	-0.045	-0.033	38.701	0.001	0.001	0.000	0.000	0.000
60	A	60	GLY	0	0.053	0.052	41.258	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.864	-0.937	44.882	-0.004	-0.004	0.000	0.000	0.000
62	A	62	GLU	-1	-0.994	-0.993	46.219	-0.007	-0.007	0.000	0.000	0.000
63	A	63	ASP	-1	-0.886	-0.927	43.204	-0.010	-0.010	0.000	0.000	0.000
64	A	64	PHE	0	-0.056	-0.034	38.741	0.002	0.002	0.000	0.000	0.000
65	A	65	VAL	0	0.004	0.004	34.328	-0.002	-0.002	0.000	0.000	0.000
66	A	66	HIS	0	-0.082	-0.050	32.645	0.004	0.004	0.000	0.000	0.000
67	A	67	LEU	0	0.004	-0.002	29.073	-0.002	-0.002	0.000	0.000	0.000
68	A	68	ARG	1	0.930	0.981	23.891	0.072	0.072	0.000	0.000	0.000
69	A	69	VAL	0	0.002	0.001	23.701	-0.001	-0.001	0.000	0.000	0.000
70	A	70	PHE	0	0.015	0.008	14.670	-0.002	-0.002	0.000	0.000	0.000
71	A	71	GLN	0	0.000	-0.015	17.216	-0.001	-0.001	0.000	0.000	0.000
72	A	72	SER	0	-0.052	-0.024	11.642	-0.041	-0.041	0.000	0.000	0.000
73	A	73	LEU	0	0.028	0.031	10.312	0.045	0.045	0.000	0.000	0.000
74	A	74	PRO	0	0.033	0.025	9.659	-0.025	-0.025	0.000	0.000	0.000
75	A	75	HIS	0	0.060	0.012	11.484	-0.026	-0.026	0.000	0.000	0.000
76	A	76	GLU	-1	-0.869	-0.925	12.696	0.335	0.335	0.000	0.000	0.000
77	A	77	ASN	0	-0.005	0.015	13.837	0.010	0.010	0.000	0.000	0.000
78	A	78	LYS	1	0.924	0.964	15.762	-0.128	-0.128	0.000	0.000	0.000
79	A	79	SER	0	-0.017	0.023	17.652	-0.021	-0.021	0.000	0.000	0.000
80	A	80	LEU	0	0.029	0.006	18.514	-0.005	-0.005	0.000	0.000	0.000
81	A	81	THR	0	-0.055	-0.009	19.181	-0.003	-0.003	0.000	0.000	0.000
82	A	82	LEU	0	0.020	0.008	21.819	-0.004	-0.004	0.000	0.000	0.000
83	A	83	SER	0	-0.044	-0.025	22.344	-0.006	-0.006	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.036	24.719	-0.002	-0.002	0.000	0.000	0.000
85	A	85	TYR	0	-0.024	-0.008	28.398	0.004	0.004	0.000	0.000	0.000
86	A	86	GLN	0	0.032	0.021	31.690	0.000	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.048	0.034	35.007	0.002	0.002	0.000	0.000	0.000
88	A	88	ASN	0	0.043	0.050	38.360	0.000	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.826	0.941	36.269	0.022	0.022	0.000	0.000	0.000
90	A	90	ALA	0	0.100	0.051	40.365	0.002	0.002	0.000	0.000	0.000
91	A	91	LYS	1	1.014	1.000	40.664	0.003	0.003	0.000	0.000	0.000
92	A	92	HIS	0	-0.059	-0.040	40.646	0.001	0.001	0.000	0.000	0.000
93	A	93	ASP	-1	-0.822	-0.903	38.512	-0.021	-0.021	0.000	0.000	0.000
94	A	94	GLU	-1	-0.918	-0.964	35.658	-0.028	-0.028	0.000	0.000	0.000
95	A	95	LEU	0	-0.068	-0.021	31.413	-0.001	-0.001	0.000	0.000	0.000
96	A	96	THR	0	0.017	0.006	31.684	-0.002	-0.002	0.000	0.000	0.000
97	A	97	TYR	0	-0.020	-0.011	24.260	-0.003	-0.003	0.000	0.000	0.000
98	A	98	PHE	-1	-0.888	-0.954	27.862	-0.057	-0.057	0.000	0.000	0.000
99	A	99	HOH	0	0.018	0.008	11.670	-0.011	-0.011	0.000	0.000	0.000
100	A	100	HOH	0	-0.017	-0.014	16.666	0.004	0.004	0.000	0.000	0.000
101	A	101	HOH	0	-0.045	-0.030	9.968	-0.076	-0.076	0.000	0.000	0.000
102	A	102	HOH	0	0.035	0.022	24.056	-0.001	-0.001	0.000	0.000	0.000
103	A	103	HOH	0	0.029	0.007	40.639	0.000	0.000	0.000	0.000	0.000
104	A	104	HOH	0	0.031	0.018	24.623	-0.003	-0.003	0.000	0.000	0.000
105	A	105	HOH	0	-0.015	-0.006	32.787	0.003	0.003	0.000	0.000	0.000
106	A	107	HOH	0	0.030	0.018	17.783	-0.009	-0.009	0.000	0.000	0.000
107	A	109	HOH	0	-0.052	-0.051	28.248	0.000	0.000	0.000	0.000	0.000
108	A	110	HOH	0	0.028	0.029	18.044	0.014	0.014	0.000	0.000	0.000
109	A	111	HOH	0	0.022	0.013	33.301	0.002	0.002	0.000	0.000	0.000
110	A	112	HOH	0	0.050	0.043	16.905	0.005	0.005	0.000	0.000	0.000
111	A	113	HOH	0	-0.054	-0.037	27.998	0.000	0.000	0.000	0.000	0.000
112	A	114	HOH	0	0.021	0.030	32.965	0.002	0.002	0.000	0.000	0.000
113	A	115	HOH	0	-0.016	-0.023	35.398	0.001	0.001	0.000	0.000	0.000
114	A	116	HOH	0	-0.051	-0.029	40.350	0.000	0.000	0.000	0.000	0.000
115	A	117	HOH	0	-0.028	-0.031	40.784	0.000	0.000	0.000	0.000	0.000
116	A	118	HOH	0	-0.004	-0.020	20.682	-0.004	-0.004	0.000	0.000	0.000
117	A	119	HOH	0	0.033	0.026	39.685	0.000	0.000	0.000	0.000	0.000
118	A	120	HOH	0	-0.032	-0.027	22.732	0.005	0.005	0.000	0.000	0.000
119	A	121	HOH	0	-0.016	-0.019	24.391	0.000	0.000	0.000	0.000	0.000
120	A	124	HOH	0	-0.047	-0.058	42.426	0.000	0.000	0.000	0.000	0.000
121	A	125	HOH	0	-0.043	-0.043	21.447	-0.004	-0.004	0.000	0.000	0.000
122	A	126	HOH	0	0.044	0.045	18.850	0.015	0.015	0.000	0.000	0.000
123	A	128	HOH	0	-0.043	-0.039	18.244	-0.009	-0.009	0.000	0.000	0.000
124	A	129	HOH	0	-0.011	-0.003	32.752	0.002	0.002	0.000	0.000	0.000
125	A	130	HOH	0	-0.022	-0.013	15.283	-0.003	-0.003	0.000	0.000	0.000
126	A	132	HOH	0	-0.041	-0.039	11.058	0.023	0.023	0.000	0.000	0.000
127	A	134	HOH	0	0.032	0.018	23.473	0.000	0.000	0.000	0.000	0.000
128	A	136	HOH	0	-0.024	-0.027	8.964	-0.075	-0.075	0.000	0.000	0.000
129	A	139	HOH	0	-0.008	-0.003	25.386	0.002	0.002	0.000	0.000	0.000
130	A	144	HOH	0	-0.022	-0.015	40.326	0.000	0.000	0.000	0.000	0.000
131	A	149	HOH	0	-0.070	-0.046	44.469	0.000	0.000	0.000	0.000	0.000
132	A	150	HOH	0	-0.029	-0.030	14.637	0.017	0.017	0.000	0.000	0.000
133	A	152	HOH	0	0.005	-0.004	28.140	0.002	0.002	0.000	0.000	0.000
134	A	153	HOH	0	0.038	0.027	17.619	-0.009	-0.009	0.000	0.000	0.000
135	A	154	HOH	0	-0.057	-0.044	18.565	-0.003	-0.003	0.000	0.000	0.000
136	A	155	HOH	0	-0.003	-0.005	43.465	-0.001	-0.001	0.000	0.000	0.000
137	A	156	HOH	0	-0.029	-0.016	41.513	-0.001	-0.001	0.000	0.000	0.000
138	A	157	HOH	0	0.002	0.001	8.513	0.039	0.039	0.000	0.000	0.000
139	A	158	HOH	0	0.000	-0.010	31.823	0.002	0.002	0.000	0.000	0.000
140	A	159	HOH	0	-0.053	-0.030	11.829	-0.020	-0.020	0.000	0.000	0.000
141	A	160	HOH	0	0.019	0.011	27.201	-0.001	-0.001	0.000	0.000	0.000
142	A	163	HOH	0	-0.049	-0.065	26.208	0.004	0.004	0.000	0.000	0.000
143	A	164	HOH	0	0.026	0.024	32.242	-0.001	-0.001	0.000	0.000	0.000
144	A	167	HOH	0	0.024	0.012	47.350	0.000	0.000	0.000	0.000	0.000
145	A	168	HOH	0	-0.086	-0.086	25.773	0.003	0.003	0.000	0.000	0.000
146	A	169	HOH	0	-0.087	-0.128	39.480	0.000	0.000	0.000	0.000	0.000
147	A	170	HOH	0	-0.065	-0.080	41.891	-0.001	-0.001	0.000	0.000	0.000
148	A	173	HOH	0	-0.017	-0.028	19.412	0.001	0.001	0.000	0.000	0.000
149	A	174	HOH	0	-0.039	-0.062	41.018	0.000	0.000	0.000	0.000	0.000
150	A	175	HOH	0	-0.033	-0.047	43.797	0.000	0.000	0.000	0.000	0.000
151	A	176	HOH	0	-0.042	-0.043	37.943	0.000	0.000	0.000	0.000	0.000
152	A	177	HOH	0	0.013	0.005	31.567	0.001	0.001	0.000	0.000	0.000
153	A	179	HOH	0	0.018	0.014	16.525	0.019	0.019	0.000	0.000	0.000
154	A	182	HOH	0	-0.016	-0.046	35.435	0.001	0.001	0.000	0.000	0.000
155	B	168	HOH	0	-0.003	-0.015	19.103	-0.011	-0.011	0.000	0.000	0.000
156	B	172	HOH	0	0.016	0.006	27.236	0.002	0.002	0.000	0.000	0.000

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