FMO DATABASE

FMODB ID: PGQG1

Calculation Name: 2J9W-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J9W

Chain ID: A

ChEMBL ID:

UniProt ID: Q7T0W4

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-816571.269932
FMO2-HF: Nuclear repulsion	773126.728616
FMO2-HF: Total energy	-43444.541315
FMO2-MP2: Total energy	-43565.569521

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:120:HIS)

Summations of interaction energy for fragment #1(A:120:HIS)

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.
-25.407	-22.018	0.856	-1.315	-2.931	0.007

Interaction energy analysis for fragmet #1(A:120:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.920

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	122	MET	0	0.020	0.035	2.895	2.361	5.708	0.857	-1.305	-2.900	0.007
4	A	123	GLY	0	0.070	0.029	5.143	0.510	0.552	-0.001	-0.010	-0.031	0.000
5	A	124	ASN	0	0.038	0.006	8.894	0.085	0.085	0.000	0.000	0.000	0.000
6	A	125	LEU	0	0.053	0.036	11.487	0.386	0.386	0.000	0.000	0.000	0.000
7	A	126	ASN	0	0.019	-0.006	7.942	1.753	1.753	0.000	0.000	0.000	0.000
8	A	127	ARG	1	0.868	0.936	6.092	31.420	31.420	0.000	0.000	0.000	0.000
9	A	128	CYS	0	0.035	0.028	9.534	0.923	0.923	0.000	0.000	0.000	0.000
10	A	129	ILE	0	0.020	0.014	12.572	0.835	0.835	0.000	0.000	0.000	0.000
11	A	130	ALA	0	-0.032	-0.011	10.113	0.758	0.758	0.000	0.000	0.000	0.000
12	A	131	ASP	-1	-0.884	-0.949	11.927	-17.887	-17.887	0.000	0.000	0.000	0.000
13	A	132	ILE	0	-0.026	-0.009	13.921	0.884	0.884	0.000	0.000	0.000	0.000
14	A	133	VAL	0	-0.023	-0.010	15.418	0.758	0.758	0.000	0.000	0.000	0.000
15	A	134	SER	0	-0.037	-0.022	14.493	0.688	0.688	0.000	0.000	0.000	0.000
16	A	135	LEU	0	0.035	-0.006	16.735	0.605	0.605	0.000	0.000	0.000	0.000
17	A	136	PHE	0	0.030	0.001	19.257	0.598	0.598	0.000	0.000	0.000	0.000
18	A	137	ILE	0	-0.043	-0.020	18.918	0.452	0.452	0.000	0.000	0.000	0.000
19	A	138	THR	0	0.006	0.042	20.017	0.420	0.420	0.000	0.000	0.000	0.000
20	A	139	VAL	0	0.024	0.008	21.982	0.417	0.417	0.000	0.000	0.000	0.000
21	A	140	MET	0	-0.044	-0.026	24.204	0.509	0.509	0.000	0.000	0.000	0.000
22	A	141	ASP	-1	-0.870	-0.945	23.554	-10.385	-10.385	0.000	0.000	0.000	0.000
23	A	142	LYS	1	0.845	0.908	23.921	11.130	11.130	0.000	0.000	0.000	0.000
24	A	143	LEU	0	0.006	0.000	27.821	0.322	0.322	0.000	0.000	0.000	0.000
25	A	144	ARG	1	0.846	0.919	26.042	9.944	9.944	0.000	0.000	0.000	0.000
26	A	145	LEU	0	-0.084	-0.032	27.406	0.183	0.183	0.000	0.000	0.000	0.000
27	A	146	GLU	-1	-0.973	-0.982	31.434	-7.358	-7.358	0.000	0.000	0.000	0.000
28	A	147	ILE	0	-0.004	0.022	28.564	0.083	0.083	0.000	0.000	0.000	0.000
29	A	148	ARG	1	0.824	0.880	32.459	7.464	7.464	0.000	0.000	0.000	0.000
30	A	149	ALA	0	0.071	0.060	34.067	0.088	0.088	0.000	0.000	0.000	0.000
31	A	150	MET	0	-0.022	-0.003	32.753	-0.422	-0.422	0.000	0.000	0.000	0.000
32	A	151	ASP	-1	-0.902	-0.977	31.575	-8.716	-8.716	0.000	0.000	0.000	0.000
33	A	152	GLU	-1	-0.943	-0.969	29.402	-8.935	-8.935	0.000	0.000	0.000	0.000
34	A	153	ILE	0	-0.063	-0.025	28.102	-0.343	-0.343	0.000	0.000	0.000	0.000
35	A	154	GLN	0	-0.028	-0.024	27.322	-0.481	-0.481	0.000	0.000	0.000	0.000
36	A	155	PRO	0	0.028	0.015	25.407	-0.302	-0.302	0.000	0.000	0.000	0.000
37	A	156	ASP	-1	-0.766	-0.871	22.304	-11.925	-11.925	0.000	0.000	0.000	0.000
38	A	157	LEU	0	-0.004	0.006	22.701	-0.360	-0.360	0.000	0.000	0.000	0.000
39	A	158	ARG	1	0.832	0.906	24.592	10.524	10.524	0.000	0.000	0.000	0.000
40	A	159	GLU	-1	-0.922	-0.954	19.531	-13.283	-13.283	0.000	0.000	0.000	0.000
41	A	160	LEU	0	-0.020	-0.015	20.096	-0.548	-0.548	0.000	0.000	0.000	0.000
42	A	161	MET	0	0.004	0.006	21.118	-0.231	-0.231	0.000	0.000	0.000	0.000
43	A	162	GLU	-1	-0.837	-0.928	21.261	-11.589	-11.589	0.000	0.000	0.000	0.000
44	A	163	THR	0	-0.084	-0.027	15.866	-0.594	-0.594	0.000	0.000	0.000	0.000
45	A	164	MET	0	0.019	0.004	18.322	-0.321	-0.321	0.000	0.000	0.000	0.000
46	A	165	ASN	0	-0.048	-0.029	20.616	0.082	0.082	0.000	0.000	0.000	0.000
47	A	166	ARG	1	0.921	0.974	15.282	15.383	15.383	0.000	0.000	0.000	0.000
48	A	167	MET	0	-0.044	-0.004	16.705	-0.934	-0.934	0.000	0.000	0.000	0.000
49	A	168	SER	0	0.013	-0.005	18.374	0.342	0.342	0.000	0.000	0.000	0.000
50	A	169	HIS	0	-0.041	-0.027	16.506	0.446	0.446	0.000	0.000	0.000	0.000
51	A	170	LEU	0	-0.027	0.006	20.579	0.360	0.360	0.000	0.000	0.000	0.000
52	A	171	PRO	0	0.039	0.022	22.804	0.097	0.097	0.000	0.000	0.000	0.000
53	A	172	PRO	0	0.000	-0.018	26.527	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	173	ASP	-1	-0.932	-0.962	28.523	-9.227	-9.227	0.000	0.000	0.000	0.000
55	A	174	PHE	0	-0.046	-0.019	23.764	0.134	0.134	0.000	0.000	0.000	0.000
56	A	175	GLU	-1	-0.826	-0.931	27.948	-9.153	-9.153	0.000	0.000	0.000	0.000
57	A	176	GLY	0	0.025	0.000	25.907	0.147	0.147	0.000	0.000	0.000	0.000
58	A	177	ARG	1	0.908	0.949	23.807	11.175	11.175	0.000	0.000	0.000	0.000
59	A	178	GLU	-1	-0.958	-0.956	26.722	-8.412	-8.412	0.000	0.000	0.000	0.000
60	A	179	LYS	1	1.003	0.999	29.402	8.841	8.841	0.000	0.000	0.000	0.000
61	A	180	VAL	0	0.001	0.000	25.084	0.150	0.150	0.000	0.000	0.000	0.000
62	A	181	SER	0	0.017	-0.009	28.294	0.061	0.061	0.000	0.000	0.000	0.000
63	A	182	GLN	0	-0.036	-0.008	30.137	0.303	0.303	0.000	0.000	0.000	0.000
64	A	183	TRP	0	-0.007	-0.025	30.693	0.244	0.244	0.000	0.000	0.000	0.000
65	A	184	LEU	0	-0.030	-0.020	26.928	0.129	0.129	0.000	0.000	0.000	0.000
66	A	185	GLN	0	-0.018	-0.008	31.328	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	186	LYS	1	0.955	1.007	34.708	7.417	7.417	0.000	0.000	0.000	0.000
68	A	187	LEU	0	0.034	-0.008	31.031	0.172	0.172	0.000	0.000	0.000	0.000
69	A	188	SER	0	-0.109	-0.056	34.493	0.107	0.107	0.000	0.000	0.000	0.000
70	A	189	SER	0	-0.104	-0.054	35.737	0.171	0.171	0.000	0.000	0.000	0.000
71	A	190	MET	0	-0.051	-0.006	37.159	0.144	0.144	0.000	0.000	0.000	0.000
72	A	191	SER	0	0.015	0.001	38.056	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	192	ALA	0	-0.031	-0.029	35.486	-0.069	-0.069	0.000	0.000	0.000	0.000
74	A	193	SER	0	0.040	0.009	35.924	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	194	ASP	-1	-0.879	-0.913	38.551	-6.929	-6.929	0.000	0.000	0.000	0.000
76	A	195	GLU	-1	-0.940	-0.980	37.343	-7.417	-7.417	0.000	0.000	0.000	0.000
77	A	196	LEU	0	-0.065	-0.029	33.398	0.136	0.136	0.000	0.000	0.000	0.000
78	A	197	ASP	-1	-0.796	-0.908	37.789	-6.852	-6.852	0.000	0.000	0.000	0.000
79	A	198	ASP	-1	-0.827	-0.916	38.993	-7.102	-7.102	0.000	0.000	0.000	0.000
80	A	199	SER	0	-0.097	-0.041	39.300	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	200	GLN	0	0.006	-0.003	37.511	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	201	VAL	0	0.065	0.034	33.836	-0.200	-0.200	0.000	0.000	0.000	0.000
83	A	202	ARG	1	0.952	0.984	34.456	7.002	7.002	0.000	0.000	0.000	0.000
84	A	203	GLN	0	-0.057	-0.023	35.470	0.073	0.073	0.000	0.000	0.000	0.000
85	A	204	MET	0	0.030	0.016	29.219	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	205	LEU	0	-0.012	-0.002	29.618	-0.293	-0.293	0.000	0.000	0.000	0.000
87	A	206	PHE	0	-0.027	0.001	30.778	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	207	ASP	-1	-0.817	-0.897	31.797	-8.357	-8.357	0.000	0.000	0.000	0.000
89	A	208	LEU	0	-0.014	-0.018	26.058	-0.293	-0.293	0.000	0.000	0.000	0.000
90	A	209	GLU	-1	-0.912	-0.951	26.825	-9.333	-9.333	0.000	0.000	0.000	0.000
91	A	210	SER	0	-0.062	-0.017	27.752	-0.217	-0.217	0.000	0.000	0.000	0.000
92	A	211	ALA	0	-0.001	-0.008	26.304	-0.171	-0.171	0.000	0.000	0.000	0.000
93	A	212	TYR	0	0.028	0.012	19.782	-0.298	-0.298	0.000	0.000	0.000	0.000
94	A	213	ASN	0	-0.015	-0.018	23.632	-0.579	-0.579	0.000	0.000	0.000	0.000
95	A	214	ALA	0	-0.023	-0.007	25.630	-0.154	-0.154	0.000	0.000	0.000	0.000
96	A	215	PHE	0	0.004	-0.009	17.234	-0.244	-0.244	0.000	0.000	0.000	0.000
97	A	216	ASN	0	0.037	0.000	20.184	-0.806	-0.806	0.000	0.000	0.000	0.000
98	A	217	ARG	1	0.889	0.965	22.094	9.405	9.405	0.000	0.000	0.000	0.000
99	A	218	PHE	0	0.000	0.000	19.559	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	219	LEU	0	-0.054	-0.019	16.788	-0.304	-0.304	0.000	0.000	0.000	0.000
101	A	220	HIS	0	-0.120	-0.059	19.722	-0.435	-0.435	0.000	0.000	0.000	0.000
102	A	0	NME	0	-0.028	-0.006	22.433	0.380	0.380	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:120:HIS)