FMO DATABASE

FMODB ID: PJ2M9

Calculation Name: 3GHJ-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GHJ

Chain ID: A

ChEMBL ID:

UniProt ID: B0BGV9

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1060422.930869
FMO2-HF: Nuclear repulsion	1010956.657459
FMO2-HF: Total energy	-49466.273409
FMO2-MP2: Total energy	-49611.534264

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:4:ACE)

Summations of interaction energy for fragment #1(A:4: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.
0.487	1.292	-0.009	-0.306	-0.491	0

Interaction energy analysis for fragmet #1(A:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.012

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	6	LYS	1	0.934	0.963	3.846	0.725	1.530	-0.009	-0.306	-0.491
4	A	7	GLY	0	0.044	0.036	6.503	0.326	0.326	0.000	0.000	0.000
5	A	8	LEU	0	-0.001	0.014	9.632	-0.192	-0.192	0.000	0.000	0.000
6	A	9	PHE	0	-0.021	0.007	12.231	0.050	0.050	0.000	0.000	0.000
7	A	10	GLU	-1	-0.889	-0.958	13.800	-0.280	-0.280	0.000	0.000	0.000
8	A	11	VAL	0	-0.017	0.008	16.532	-0.027	-0.027	0.000	0.000	0.000
9	A	12	ALA	0	0.016	0.017	19.313	0.019	0.019	0.000	0.000	0.000
10	A	13	VAL	0	0.005	0.010	22.324	0.003	0.003	0.000	0.000	0.000
11	A	14	LYS	1	0.916	0.970	25.496	0.156	0.156	0.000	0.000	0.000
12	A	15	VAL	0	-0.030	0.000	28.662	0.005	0.005	0.000	0.000	0.000
13	A	16	LYS	1	0.918	0.958	31.674	0.082	0.082	0.000	0.000	0.000
14	A	17	ASN	0	-0.049	-0.026	35.114	0.003	0.003	0.000	0.000	0.000
15	A	18	LEU	0	0.046	0.026	30.775	-0.002	-0.002	0.000	0.000	0.000
16	A	19	GLU	-1	-0.774	-0.857	33.793	-0.080	-0.080	0.000	0.000	0.000
17	A	20	LYS	1	0.970	0.980	35.988	0.061	0.061	0.000	0.000	0.000
18	A	21	SER	0	0.052	0.019	31.287	-0.001	-0.001	0.000	0.000	0.000
19	A	22	SER	0	-0.001	-0.014	31.198	-0.007	-0.007	0.000	0.000	0.000
20	A	23	GLN	0	0.003	0.016	32.283	-0.001	-0.001	0.000	0.000	0.000
21	A	24	PHE	0	0.044	0.033	30.038	0.001	0.001	0.000	0.000	0.000
22	A	25	TYR	0	-0.021	-0.059	26.158	-0.003	-0.003	0.000	0.000	0.000
23	A	26	THR	0	-0.044	-0.023	29.142	-0.001	-0.001	0.000	0.000	0.000
24	A	27	GLU	-1	-0.949	-0.962	31.064	-0.064	-0.064	0.000	0.000	0.000
25	A	28	ILE	0	-0.057	-0.036	32.601	0.005	0.005	0.000	0.000	0.000
26	A	29	LEU	0	-0.056	-0.037	26.897	0.002	0.002	0.000	0.000	0.000
27	A	30	GLY	0	-0.014	0.018	28.245	-0.003	-0.003	0.000	0.000	0.000
28	A	31	PHE	0	-0.036	-0.023	24.328	-0.006	-0.006	0.000	0.000	0.000
29	A	32	GLU	-1	-0.907	-0.938	25.741	-0.098	-0.098	0.000	0.000	0.000
30	A	33	ALA	0	0.032	0.014	26.610	-0.010	-0.010	0.000	0.000	0.000
31	A	34	GLY	0	0.033	0.005	25.521	-0.004	-0.004	0.000	0.000	0.000
32	A	35	LEU	0	-0.062	-0.014	25.926	0.008	0.008	0.000	0.000	0.000
33	A	36	LEU	0	0.001	0.014	27.771	-0.007	-0.007	0.000	0.000	0.000
34	A	37	ASP	-1	-0.814	-0.921	29.358	-0.104	-0.104	0.000	0.000	0.000
35	A	38	SER	0	0.002	-0.028	31.263	0.000	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.034	0.001	33.530	0.004	0.004	0.000	0.000	0.000
37	A	40	ARG	1	0.908	0.960	25.317	0.144	0.144	0.000	0.000	0.000
38	A	41	ARG	1	0.747	0.861	31.901	0.080	0.080	0.000	0.000	0.000
39	A	42	TRP	0	0.000	-0.014	24.324	-0.014	-0.014	0.000	0.000	0.000
40	A	43	ASN	0	0.024	-0.001	28.059	0.004	0.004	0.000	0.000	0.000
41	A	44	PHE	0	-0.033	-0.005	22.046	-0.005	-0.005	0.000	0.000	0.000
42	A	45	LEU	0	0.012	0.002	24.201	0.012	0.012	0.000	0.000	0.000
43	A	46	TRP	0	0.023	0.009	18.119	-0.031	-0.031	0.000	0.000	0.000
44	A	47	VAL	0	0.024	0.012	19.987	0.019	0.019	0.000	0.000	0.000
45	A	48	SER	0	0.044	0.020	19.896	-0.009	-0.009	0.000	0.000	0.000
46	A	49	GLY	0	0.048	0.027	20.416	-0.005	-0.005	0.000	0.000	0.000
47	A	50	ARG	1	0.896	0.918	17.177	0.186	0.186	0.000	0.000	0.000
48	A	51	ALA	0	-0.001	0.008	15.830	-0.035	-0.035	0.000	0.000	0.000
49	A	52	GLY	0	0.071	0.047	15.335	-0.061	-0.061	0.000	0.000	0.000
50	A	53	MET	0	-0.044	0.000	17.427	0.030	0.030	0.000	0.000	0.000
51	A	54	VAL	0	0.011	0.020	19.504	-0.017	-0.017	0.000	0.000	0.000
52	A	55	VAL	0	0.002	0.000	20.984	0.014	0.014	0.000	0.000	0.000
53	A	56	LEU	0	-0.019	0.002	23.704	0.001	0.001	0.000	0.000	0.000
54	A	57	GLN	0	0.050	0.014	24.190	0.006	0.006	0.000	0.000	0.000
55	A	58	GLU	-1	-0.777	-0.858	28.672	-0.080	-0.080	0.000	0.000	0.000
56	A	59	GLU	-1	-0.880	-0.944	30.560	-0.117	-0.117	0.000	0.000	0.000
57	A	60	LYS	1	0.974	0.980	33.467	0.071	0.071	0.000	0.000	0.000
58	A	61	GLU	-1	-0.991	-0.991	36.054	-0.062	-0.062	0.000	0.000	0.000
59	A	62	ASN	0	-0.008	-0.004	33.960	0.000	0.000	0.000	0.000	0.000
60	A	63	TRP	0	-0.059	-0.022	32.994	-0.004	-0.004	0.000	0.000	0.000
61	A	64	GLN	0	0.033	0.009	29.138	-0.003	-0.003	0.000	0.000	0.000
62	A	65	GLN	0	-0.021	0.009	29.300	-0.007	-0.007	0.000	0.000	0.000
63	A	66	GLN	0	-0.017	-0.001	23.820	0.004	0.004	0.000	0.000	0.000
64	A	67	HIS	0	-0.010	-0.005	22.531	0.001	0.001	0.000	0.000	0.000
65	A	68	PHE	0	-0.016	-0.007	20.845	-0.018	-0.018	0.000	0.000	0.000
66	A	69	SER	0	-0.035	-0.006	20.459	0.009	0.009	0.000	0.000	0.000
67	A	70	PHE	0	0.016	0.006	19.972	-0.025	-0.025	0.000	0.000	0.000
68	A	71	ARG	1	0.910	0.945	15.740	0.136	0.136	0.000	0.000	0.000
69	A	72	VAL	0	0.020	0.015	20.295	0.002	0.002	0.000	0.000	0.000
70	A	73	GLU	-1	-0.897	-0.947	22.861	-0.053	-0.053	0.000	0.000	0.000
71	A	74	LYS	1	0.917	0.938	24.153	0.035	0.035	0.000	0.000	0.000
72	A	75	SER	0	-0.023	-0.014	26.778	0.001	0.001	0.000	0.000	0.000
73	A	76	GLU	-1	-0.877	-0.944	27.607	-0.046	-0.046	0.000	0.000	0.000
74	A	77	ILE	0	-0.023	0.000	26.880	-0.003	-0.003	0.000	0.000	0.000
75	A	78	GLU	-1	-0.741	-0.855	30.204	-0.041	-0.041	0.000	0.000	0.000
76	A	79	PRO	0	0.023	0.019	32.292	0.000	0.000	0.000	0.000	0.000
77	A	80	LEU	0	0.048	0.026	27.417	-0.001	-0.001	0.000	0.000	0.000
78	A	81	LYS	1	0.829	0.913	31.862	0.043	0.043	0.000	0.000	0.000
79	A	82	LYS	1	0.923	0.962	33.987	0.037	0.037	0.000	0.000	0.000
80	A	83	ALA	0	-0.005	-0.002	33.760	0.001	0.001	0.000	0.000	0.000
81	A	84	LEU	0	0.000	0.012	30.770	0.000	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.752	-0.866	35.122	-0.044	-0.044	0.000	0.000	0.000
83	A	86	SER	0	-0.137	-0.071	38.212	0.002	0.002	0.000	0.000	0.000
84	A	87	LYS	1	0.868	0.938	33.841	0.068	0.068	0.000	0.000	0.000
85	A	88	GLY	0	-0.015	-0.001	39.051	-0.001	-0.001	0.000	0.000	0.000
86	A	89	VAL	0	-0.033	-0.005	33.741	-0.001	-0.001	0.000	0.000	0.000
87	A	90	SER	0	-0.042	-0.022	37.208	0.002	0.002	0.000	0.000	0.000
88	A	91	VAL	0	-0.005	0.008	32.685	-0.005	-0.005	0.000	0.000	0.000
89	A	92	HIS	0	-0.016	-0.005	32.466	0.006	0.006	0.000	0.000	0.000
90	A	93	GLY	0	0.023	0.024	32.371	-0.006	-0.006	0.000	0.000	0.000
91	A	94	PRO	0	0.017	-0.001	31.435	0.001	0.001	0.000	0.000	0.000
92	A	95	VAL	0	-0.009	0.002	29.483	0.005	0.005	0.000	0.000	0.000
93	A	96	ASN	0	-0.003	-0.011	28.808	-0.007	-0.007	0.000	0.000	0.000
94	A	97	GLN	0	-0.003	-0.001	24.657	0.006	0.006	0.000	0.000	0.000
95	A	98	GLU	-1	-0.946	-0.988	25.230	-0.022	-0.022	0.000	0.000	0.000
96	A	99	TRP	0	-0.027	-0.012	19.724	0.006	0.006	0.000	0.000	0.000
97	A	100	MET	0	-0.036	0.000	19.370	0.003	0.003	0.000	0.000	0.000
98	A	101	GLN	0	-0.032	-0.012	21.377	-0.003	-0.003	0.000	0.000	0.000
99	A	102	ALA	0	0.006	0.010	21.950	-0.001	-0.001	0.000	0.000	0.000
100	A	103	VAL	0	-0.018	-0.002	23.942	0.006	0.006	0.000	0.000	0.000
101	A	104	SER	0	0.000	-0.012	24.709	-0.006	-0.006	0.000	0.000	0.000
102	A	105	LEU	0	-0.051	-0.008	26.970	0.009	0.009	0.000	0.000	0.000
103	A	106	TYR	0	-0.036	-0.040	25.948	-0.005	-0.005	0.000	0.000	0.000
104	A	107	PHE	0	0.010	-0.002	27.954	0.008	0.008	0.000	0.000	0.000
105	A	108	ALA	0	0.038	0.025	30.405	-0.007	-0.007	0.000	0.000	0.000
106	A	109	ASP	-1	-0.695	-0.817	29.852	-0.108	-0.108	0.000	0.000	0.000
107	A	110	PRO	0	0.003	-0.009	31.985	0.004	0.004	0.000	0.000	0.000
108	A	111	ASN	0	-0.026	-0.002	31.087	0.011	0.011	0.000	0.000	0.000
109	A	112	GLY	0	0.023	0.019	33.757	0.001	0.001	0.000	0.000	0.000
110	A	113	HIS	0	-0.027	-0.012	27.958	0.000	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.004	0.002	27.804	0.006	0.006	0.000	0.000	0.000
112	A	115	LEU	0	-0.011	-0.002	26.035	-0.011	-0.011	0.000	0.000	0.000
113	A	116	GLU	-1	-0.686	-0.816	23.789	-0.111	-0.111	0.000	0.000	0.000
114	A	117	PHE	0	-0.021	0.001	24.392	-0.012	-0.012	0.000	0.000	0.000
115	A	118	THR	0	0.018	-0.013	20.790	0.004	0.004	0.000	0.000	0.000
116	A	119	ALA	0	-0.030	-0.004	22.041	-0.008	-0.008	0.000	0.000	0.000
117	A	120	LEU	-1	-0.880	-0.965	17.266	-0.044	-0.044	0.000	0.000	0.000
118	A	121	HOH	0	-0.064	-0.050	14.719	0.022	0.022	0.000	0.000	0.000
119	A	122	HOH	0	-0.039	-0.023	22.532	-0.006	-0.006	0.000	0.000	0.000
120	A	123	HOH	0	-0.039	-0.038	27.916	0.001	0.001	0.000	0.000	0.000
121	A	124	HOH	0	0.001	-0.001	34.474	-0.001	-0.001	0.000	0.000	0.000
122	A	126	HOH	0	0.000	-0.009	29.299	0.000	0.000	0.000	0.000	0.000
123	A	127	HOH	0	-0.027	-0.023	25.509	-0.005	-0.005	0.000	0.000	0.000
124	A	128	HOH	0	-0.029	-0.019	36.335	0.000	0.000	0.000	0.000	0.000
125	A	130	HOH	0	-0.002	0.000	31.257	0.000	0.000	0.000	0.000	0.000
126	A	131	HOH	0	-0.007	0.001	31.919	0.000	0.000	0.000	0.000	0.000
127	A	132	HOH	0	-0.026	-0.019	34.571	0.001	0.001	0.000	0.000	0.000
128	A	134	HOH	0	-0.015	-0.018	35.253	-0.002	-0.002	0.000	0.000	0.000
129	A	135	HOH	0	-0.055	-0.059	31.535	0.002	0.002	0.000	0.000	0.000
130	A	136	HOH	0	-0.019	0.002	21.289	-0.004	-0.004	0.000	0.000	0.000
131	A	137	HOH	0	-0.019	-0.019	38.480	-0.001	-0.001	0.000	0.000	0.000
132	A	139	HOH	0	-0.013	-0.004	23.677	0.004	0.004	0.000	0.000	0.000
133	A	140	HOH	0	-0.014	-0.011	28.911	0.001	0.001	0.000	0.000	0.000
134	A	141	HOH	0	-0.034	-0.024	36.620	0.001	0.001	0.000	0.000	0.000
135	A	142	HOH	0	-0.046	-0.036	34.063	0.000	0.000	0.000	0.000	0.000
136	A	143	HOH	0	0.004	0.000	37.067	0.000	0.000	0.000	0.000	0.000
137	A	144	HOH	0	-0.007	-0.008	28.791	0.004	0.004	0.000	0.000	0.000
138	A	145	HOH	0	0.035	0.019	30.256	-0.002	-0.002	0.000	0.000	0.000
139	A	146	HOH	0	-0.069	-0.050	38.230	0.001	0.001	0.000	0.000	0.000
140	A	147	HOH	0	-0.053	-0.047	24.422	-0.003	-0.003	0.000	0.000	0.000
141	A	148	HOH	0	0.027	0.017	37.085	0.000	0.000	0.000	0.000	0.000
142	A	151	HOH	0	0.034	0.036	15.830	0.000	0.000	0.000	0.000	0.000
143	A	153	HOH	0	-0.015	-0.013	36.822	0.000	0.000	0.000	0.000	0.000
144	A	155	HOH	0	-0.018	-0.016	26.063	-0.002	-0.002	0.000	0.000	0.000
145	A	156	HOH	0	-0.030	-0.015	32.452	0.002	0.002	0.000	0.000	0.000
146	A	157	HOH	0	-0.040	-0.028	35.210	0.002	0.002	0.000	0.000	0.000
147	A	159	HOH	0	-0.043	-0.027	22.473	0.000	0.000	0.000	0.000	0.000
148	A	160	HOH	0	-0.037	-0.023	37.776	0.001	0.001	0.000	0.000	0.000
149	A	162	HOH	0	0.045	0.030	25.243	-0.004	-0.004	0.000	0.000	0.000
150	A	168	HOH	0	-0.048	-0.036	12.651	-0.026	-0.026	0.000	0.000	0.000
151	A	169	HOH	0	0.014	0.011	23.158	-0.003	-0.003	0.000	0.000	0.000
152	A	170	HOH	0	0.030	0.022	33.123	0.001	0.001	0.000	0.000	0.000
153	A	173	HOH	0	-0.022	-0.018	31.068	-0.004	-0.004	0.000	0.000	0.000
154	A	175	HOH	0	-0.030	-0.032	20.103	-0.001	-0.001	0.000	0.000	0.000
155	A	176	HOH	0	0.059	0.032	27.549	-0.003	-0.003	0.000	0.000	0.000
156	A	177	HOH	0	-0.038	-0.023	35.661	0.001	0.001	0.000	0.000	0.000
157	A	178	HOH	0	0.030	0.020	33.097	-0.001	-0.001	0.000	0.000	0.000
158	A	181	HOH	0	-0.042	-0.035	21.339	0.003	0.003	0.000	0.000	0.000
159	A	184	HOH	0	-0.057	-0.036	36.373	0.001	0.001	0.000	0.000	0.000
160	A	185	HOH	0	-0.031	-0.023	35.004	0.000	0.000	0.000	0.000	0.000
161	A	186	HOH	0	-0.021	-0.019	22.881	0.003	0.003	0.000	0.000	0.000
162	A	187	HOH	0	-0.036	-0.034	35.983	-0.002	-0.002	0.000	0.000	0.000
163	A	188	HOH	0	0.001	0.006	40.853	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE)