FMO DATABASE

FMODB ID: PG591

Calculation Name: 4G7X-B-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G7X

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-07-25

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	171
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-861218.032622
FMO2-HF: Nuclear repulsion	817337.243347
FMO2-HF: Total energy	-43880.789275
FMO2-MP2: Total energy	-44008.051242

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(B:253:ACE)

Summations of interaction energy for fragment #1(B:253: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.
-0.928	1.817	0.3	-1.467	-1.577	-0.008

Interaction energy analysis for fragmet #1(B:253:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.002

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	B	255	ASN	0	0.047	0.022	3.843	0.673	1.888	-0.014	-0.584	-0.617	-0.001
4	B	256	ALA	0	0.072	0.023	5.286	0.394	0.394	0.000	0.000	0.000	0.000
5	B	257	ALA	0	0.052	0.027	7.556	0.181	0.181	0.000	0.000	0.000	0.000
6	B	258	ARG	1	0.840	0.889	4.683	0.105	0.144	-0.001	-0.005	-0.033	0.000
7	B	259	GLN	0	0.012	0.005	3.360	-0.289	0.579	0.054	-0.408	-0.513	-0.003
8	B	260	GLN	0	0.040	0.023	5.625	-0.026	-0.026	0.000	0.000	0.000	0.000
9	B	261	PHE	0	-0.003	0.011	8.758	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	262	VAL	0	0.024	0.008	5.297	-0.032	-0.032	0.000	0.000	0.000	0.000
11	B	263	THR	0	-0.027	-0.009	8.327	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	264	SER	0	-0.018	-0.018	10.336	-0.068	-0.068	0.000	0.000	0.000	0.000
13	B	265	GLU	-1	-0.736	-0.859	11.497	0.126	0.126	0.000	0.000	0.000	0.000
14	B	266	VAL	0	-0.004	-0.004	10.660	-0.036	-0.036	0.000	0.000	0.000	0.000
15	B	267	GLY	0	0.008	0.014	13.392	-0.036	-0.036	0.000	0.000	0.000	0.000
16	B	268	ARG	1	0.850	0.921	16.054	-0.162	-0.162	0.000	0.000	0.000	0.000
17	B	269	TYR	0	0.020	-0.026	15.496	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	270	GLY	0	0.060	0.040	17.236	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	271	ALA	0	-0.029	-0.001	18.867	-0.021	-0.021	0.000	0.000	0.000	0.000
20	B	272	ILE	0	-0.008	0.004	20.277	-0.016	-0.016	0.000	0.000	0.000	0.000
21	B	273	TYR	0	0.026	-0.022	17.914	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	274	THR	0	-0.004	-0.009	22.560	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	275	GLN	0	0.003	0.017	24.926	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	276	LEU	0	-0.032	-0.011	24.649	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	277	ILE	0	-0.010	-0.004	25.085	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	278	ARG	1	0.884	0.925	27.046	-0.103	-0.103	0.000	0.000	0.000	0.000
27	B	279	GLN	0	0.015	0.012	30.888	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	280	ASN	0	0.033	0.046	30.975	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	281	LEU	0	-0.070	-0.012	32.481	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	282	LEU	0	0.009	0.003	34.849	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	283	VAL	0	-0.015	-0.001	38.460	0.002	0.002	0.000	0.000	0.000	0.000
32	B	284	GLU	-1	-0.853	-0.929	39.645	0.048	0.048	0.000	0.000	0.000	0.000
33	B	285	ASP	-1	-0.837	-0.924	40.761	0.048	0.048	0.000	0.000	0.000	0.000
34	B	286	SER	0	-0.069	-0.025	41.247	0.001	0.001	0.000	0.000	0.000	0.000
35	B	287	PHE	0	0.008	0.001	36.786	0.003	0.003	0.000	0.000	0.000	0.000
36	B	288	ARG	1	0.957	0.971	37.029	-0.046	-0.046	0.000	0.000	0.000	0.000
37	B	289	GLY	0	0.011	0.006	35.893	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	290	LYS	1	0.838	0.943	35.027	-0.062	-0.062	0.000	0.000	0.000	0.000
39	B	291	GLN	0	0.043	-0.008	28.973	0.007	0.007	0.000	0.000	0.000	0.000
40	B	320	CYS	0	-0.037	-0.008	29.874	0.001	0.001	0.000	0.000	0.000	0.000
41	B	293	ARG	1	0.862	0.953	22.837	-0.153	-0.153	0.000	0.000	0.000	0.000
42	B	294	VAL	0	0.032	0.005	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	295	ASN	0	0.010	-0.011	18.267	0.000	0.000	0.000	0.000	0.000	0.000
44	B	296	LEU	0	0.002	0.002	20.621	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	297	LYS	1	0.859	0.931	18.273	-0.172	-0.172	0.000	0.000	0.000	0.000
46	B	298	LEU	0	-0.009	0.003	18.634	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	299	ILE	0	0.073	0.027	19.059	0.013	0.013	0.000	0.000	0.000	0.000
48	B	300	PRO	0	-0.004	0.004	17.500	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	301	THR	0	0.011	0.002	20.395	-0.012	-0.012	0.000	0.000	0.000	0.000
50	B	302	GLY	0	0.035	0.014	23.885	0.001	0.001	0.000	0.000	0.000	0.000
51	B	303	THR	0	0.008	-0.002	22.012	0.002	0.002	0.000	0.000	0.000	0.000
52	B	304	GLY	0	0.027	0.030	21.236	0.006	0.006	0.000	0.000	0.000	0.000
53	B	305	ALA	0	0.010	0.004	19.987	0.000	0.000	0.000	0.000	0.000	0.000
54	B	306	LEU	0	0.033	0.028	22.124	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	307	LEU	0	0.020	0.004	23.388	0.013	0.013	0.000	0.000	0.000	0.000
56	B	308	GLY	0	0.019	0.018	23.379	-0.010	-0.010	0.000	0.000	0.000	0.000
57	B	309	SER	0	0.001	-0.012	23.151	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	310	LEU	0	-0.011	-0.001	23.836	0.011	0.011	0.000	0.000	0.000	0.000
59	B	311	THR	0	-0.011	-0.009	24.030	-0.011	-0.011	0.000	0.000	0.000	0.000
60	B	312	VAL	0	0.006	-0.015	25.624	0.009	0.009	0.000	0.000	0.000	0.000
61	B	313	LEU	0	-0.067	-0.028	22.340	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	314	ASP	-1	-0.831	-0.915	26.887	0.121	0.121	0.000	0.000	0.000	0.000
63	B	315	GLY	0	0.088	0.038	29.629	0.004	0.004	0.000	0.000	0.000	0.000
64	B	316	ASP	-1	-0.766	-0.860	32.149	0.062	0.062	0.000	0.000	0.000	0.000
65	B	317	SER	0	0.039	0.019	35.007	0.002	0.002	0.000	0.000	0.000	0.000
66	B	318	ARG	1	0.932	0.962	36.764	-0.052	-0.052	0.000	0.000	0.000	0.000
67	B	319	LEU	0	0.046	0.041	32.771	0.000	0.000	0.000	0.000	0.000	0.000
68	B	321	ALA	0	-0.012	0.002	33.094	0.002	0.002	0.000	0.000	0.000	0.000
69	B	322	ALA	0	0.065	0.035	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	323	THR	0	0.015	-0.005	29.137	0.001	0.001	0.000	0.000	0.000	0.000
71	B	324	LYS	1	0.903	0.948	30.981	-0.071	-0.071	0.000	0.000	0.000	0.000
72	B	325	ARG	1	0.938	0.983	32.002	-0.052	-0.052	0.000	0.000	0.000	0.000
73	B	326	ALA	0	0.033	0.015	31.785	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	327	VAL	0	-0.009	-0.015	26.794	0.001	0.001	0.000	0.000	0.000	0.000
75	B	328	ALA	0	-0.031	-0.010	29.304	0.000	0.000	0.000	0.000	0.000	0.000
76	B	329	GLN	0	0.070	0.050	31.554	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	330	VAL	0	-0.041	0.013	26.620	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	331	ASN	0	0.045	0.025	29.684	0.000	0.000	0.000	0.000	0.000	0.000
79	B	332	SER	0	-0.003	0.003	25.591	0.000	0.000	0.000	0.000	0.000	0.000
80	B	333	PHE	0	0.010	0.005	21.676	0.003	0.003	0.000	0.000	0.000	0.000
81	B	334	PRO	0	0.014	0.005	21.163	0.000	0.000	0.000	0.000	0.000	0.000
82	B	335	LEU	0	-0.005	0.004	16.015	0.024	0.024	0.000	0.000	0.000	0.000
83	B	336	PRO	0	0.002	0.022	13.820	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	337	LYS	1	0.873	0.907	16.302	0.017	0.017	0.000	0.000	0.000	0.000
85	B	338	ASP	-1	-0.840	-0.900	15.214	-0.035	-0.035	0.000	0.000	0.000	0.000
86	B	339	GLN	0	0.022	-0.004	11.178	0.005	0.005	0.000	0.000	0.000	0.000
87	B	340	PRO	0	0.080	0.038	9.689	0.072	0.072	0.000	0.000	0.000	0.000
88	B	341	ASP	-1	-0.731	-0.840	5.430	0.178	0.178	0.000	0.000	0.000	0.000
89	B	342	VAL	0	0.024	0.011	7.504	0.213	0.213	0.000	0.000	0.000	0.000
90	B	343	VAL	0	0.015	0.007	9.728	0.028	0.028	0.000	0.000	0.000	0.000
91	B	344	GLU	-1	-0.877	-0.937	8.772	0.256	0.256	0.000	0.000	0.000	0.000
92	B	345	LYS	1	0.939	0.980	7.165	-1.201	-1.201	0.000	0.000	0.000	0.000
93	B	346	LEU	0	0.003	0.001	11.117	-0.047	-0.047	0.000	0.000	0.000	0.000
94	B	347	LYS	1	0.935	0.986	14.117	-0.204	-0.204	0.000	0.000	0.000	0.000
95	B	348	ASN	0	-0.062	-0.017	14.273	-0.057	-0.057	0.000	0.000	0.000	0.000
96	B	349	ILE	0	0.022	0.024	15.025	0.057	0.057	0.000	0.000	0.000	0.000
97	B	350	ASN	0	0.013	0.014	17.031	-0.054	-0.054	0.000	0.000	0.000	0.000
98	B	351	LEU	0	-0.051	-0.016	19.239	0.011	0.011	0.000	0.000	0.000	0.000
99	B	352	THR	0	0.001	-0.016	21.949	-0.009	-0.009	0.000	0.000	0.000	0.000
100	B	353	VAL	0	-0.010	0.001	25.086	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	354	ALA	0	-0.005	-0.006	28.096	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	355	PRO	0	-0.005	0.015	31.173	0.001	0.001	0.000	0.000	0.000	0.000
103	B	356	NME	0	0.014	0.005	34.067	0.001	0.001	0.000	0.000	0.000	0.000
104	A	101	HOH	0	-0.027	-0.024	27.946	0.003	0.003	0.000	0.000	0.000	0.000
105	A	103	HOH	0	-0.029	-0.018	30.080	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	118	HOH	0	-0.034	-0.016	34.278	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	154	HOH	0	-0.043	-0.026	36.202	0.000	0.000	0.000	0.000	0.000	0.000
108	A	173	HOH	0	-0.001	-0.006	29.520	0.000	0.000	0.000	0.000	0.000	0.000
109	B	401	HOH	0	-0.026	-0.018	26.682	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	402	HOH	0	-0.049	-0.038	40.328	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	403	HOH	0	0.038	0.034	46.774	0.001	0.001	0.000	0.000	0.000	0.000
112	B	404	HOH	0	0.000	0.013	22.364	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	405	HOH	0	-0.028	-0.016	13.761	-0.013	-0.013	0.000	0.000	0.000	0.000
114	B	406	HOH	0	-0.033	-0.035	35.682	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	407	HOH	0	-0.006	-0.008	39.304	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	408	HOH	0	-0.007	-0.006	38.177	0.000	0.000	0.000	0.000	0.000	0.000
117	B	409	HOH	0	-0.025	-0.017	38.912	0.000	0.000	0.000	0.000	0.000	0.000
118	B	410	HOH	0	-0.029	-0.026	25.824	0.000	0.000	0.000	0.000	0.000	0.000
119	B	411	HOH	0	0.003	-0.012	33.632	0.000	0.000	0.000	0.000	0.000	0.000
120	B	412	HOH	0	-0.018	-0.014	34.296	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	413	HOH	0	0.028	0.017	36.059	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	414	HOH	0	0.011	0.002	21.527	0.004	0.004	0.000	0.000	0.000	0.000
123	B	415	HOH	0	-0.027	-0.016	13.470	0.014	0.014	0.000	0.000	0.000	0.000
124	B	416	HOH	0	-0.004	-0.009	10.097	0.039	0.039	0.000	0.000	0.000	0.000
125	B	417	HOH	0	-0.040	-0.029	20.095	0.003	0.003	0.000	0.000	0.000	0.000
126	B	418	HOH	0	-0.039	-0.023	16.267	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	419	HOH	0	-0.010	0.007	15.321	0.008	0.008	0.000	0.000	0.000	0.000
128	B	420	HOH	0	-0.002	0.002	12.809	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	421	HOH	0	0.001	0.009	12.596	-0.014	-0.014	0.000	0.000	0.000	0.000
130	B	422	HOH	0	0.047	0.024	32.853	0.000	0.000	0.000	0.000	0.000	0.000
131	B	423	HOH	0	-0.032	-0.014	33.558	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	424	HOH	0	0.011	0.009	21.687	0.000	0.000	0.000	0.000	0.000	0.000
133	B	425	HOH	0	0.032	0.026	21.075	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	426	HOH	0	0.003	-0.005	27.142	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	428	HOH	0	-0.054	-0.035	18.435	-0.008	-0.008	0.000	0.000	0.000	0.000
136	B	429	HOH	0	-0.029	-0.020	19.726	0.004	0.004	0.000	0.000	0.000	0.000
137	B	430	HOH	0	-0.027	-0.018	2.914	-0.568	0.055	0.261	-0.470	-0.414	-0.004
138	B	431	HOH	0	-0.019	-0.016	29.171	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	432	HOH	0	-0.038	-0.026	11.306	0.010	0.010	0.000	0.000	0.000	0.000
140	B	433	HOH	0	-0.024	-0.017	41.415	0.000	0.000	0.000	0.000	0.000	0.000
141	B	434	HOH	0	0.009	0.003	14.769	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	439	HOH	0	-0.035	-0.023	35.489	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	443	HOH	0	-0.033	-0.015	30.192	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	446	HOH	0	-0.031	-0.015	6.319	0.257	0.257	0.000	0.000	0.000	0.000
145	B	449	HOH	0	0.027	0.015	37.106	0.000	0.000	0.000	0.000	0.000	0.000
146	B	451	HOH	0	0.003	0.003	22.377	0.001	0.001	0.000	0.000	0.000	0.000
147	B	455	HOH	0	-0.040	-0.032	33.084	0.000	0.000	0.000	0.000	0.000	0.000
148	B	456	HOH	0	0.040	0.029	35.795	0.001	0.001	0.000	0.000	0.000	0.000
149	B	458	HOH	0	-0.006	-0.023	36.214	0.000	0.000	0.000	0.000	0.000	0.000
150	B	459	HOH	0	-0.010	0.003	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	460	HOH	0	-0.012	-0.001	29.203	0.000	0.000	0.000	0.000	0.000	0.000
152	B	461	HOH	0	-0.034	-0.023	21.641	0.001	0.001	0.000	0.000	0.000	0.000
153	B	462	HOH	0	-0.026	-0.020	21.093	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	463	HOH	0	-0.033	-0.019	26.578	0.000	0.000	0.000	0.000	0.000	0.000
155	B	464	HOH	0	-0.011	-0.007	24.898	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	465	HOH	0	-0.041	-0.021	34.924	0.000	0.000	0.000	0.000	0.000	0.000
157	B	468	HOH	0	-0.002	0.000	25.013	0.002	0.002	0.000	0.000	0.000	0.000
158	B	470	HOH	0	-0.012	-0.014	28.950	0.002	0.002	0.000	0.000	0.000	0.000
159	B	471	HOH	0	0.000	-0.002	16.410	-0.013	-0.013	0.000	0.000	0.000	0.000
160	B	476	HOH	0	-0.012	-0.013	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	478	HOH	0	-0.043	-0.034	42.658	0.000	0.000	0.000	0.000	0.000	0.000
162	B	479	HOH	0	-0.061	-0.033	11.554	-0.024	-0.024	0.000	0.000	0.000	0.000
163	B	480	HOH	0	-0.005	0.007	40.287	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	484	HOH	0	0.049	0.031	18.232	-0.004	-0.004	0.000	0.000	0.000	0.000
165	B	485	HOH	0	-0.038	-0.031	35.375	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	486	HOH	0	0.011	0.019	20.257	0.005	0.005	0.000	0.000	0.000	0.000
167	B	489	HOH	0	0.013	0.005	12.323	0.043	0.043	0.000	0.000	0.000	0.000
168	B	490	HOH	0	0.041	0.019	6.826	-0.062	-0.062	0.000	0.000	0.000	0.000
169	B	491	HOH	0	0.013	-0.002	38.475	0.001	0.001	0.000	0.000	0.000	0.000
170	B	492	HOH	0	-0.022	-0.011	27.683	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	493	HOH	0	-0.034	-0.023	12.422	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:253:ACE)