FMO DATABASE

FMODB ID: XM9MZ

Calculation Name: 1R7J-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R7J

Chain ID: A

ChEMBL ID:

UniProt ID: Q5W1E8

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	185
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-811954.79201
FMO2-HF: Nuclear repulsion	766974.910815
FMO2-HF: Total energy	-44979.881195
FMO2-MP2: Total energy	-45104.547361

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.86	2.692	-0.011	-0.371	-0.449	0

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.015

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	4	LYS	1	0.932	1.000	3.854	1.192	2.024	-0.011	-0.371	-0.449
4	A	5	SER	0	-0.013	-0.009	6.777	-0.017	-0.017	0.000	0.000	0.000
5	A	6	LYS	1	1.003	0.978	9.834	0.248	0.248	0.000	0.000	0.000
6	A	7	LEU	0	0.026	0.007	13.194	0.012	0.012	0.000	0.000	0.000
7	A	8	GLU	-1	-0.806	-0.886	7.738	-0.283	-0.283	0.000	0.000	0.000
8	A	9	ILE	0	-0.036	-0.008	10.460	0.034	0.034	0.000	0.000	0.000
9	A	10	ILE	0	0.011	-0.007	12.295	0.043	0.043	0.000	0.000	0.000
10	A	11	GLN	0	0.019	0.029	13.886	0.014	0.014	0.000	0.000	0.000
11	A	12	ALA	0	0.007	0.011	12.128	0.027	0.027	0.000	0.000	0.000
12	A	13	ILE	0	-0.014	-0.008	14.267	0.025	0.025	0.000	0.000	0.000
13	A	14	LEU	0	0.017	0.003	17.233	0.019	0.019	0.000	0.000	0.000
14	A	15	GLU	-1	-0.721	-0.839	16.083	-0.021	-0.021	0.000	0.000	0.000
15	A	16	ALA	0	-0.036	-0.005	17.886	0.015	0.015	0.000	0.000	0.000
16	A	17	CYS	0	-0.017	-0.019	19.586	0.009	0.009	0.000	0.000	0.000
17	A	18	LYS	1	0.923	0.985	22.067	0.035	0.035	0.000	0.000	0.000
18	A	19	SER	0	0.005	-0.014	23.612	0.006	0.006	0.000	0.000	0.000
19	A	20	GLY	0	0.024	0.023	25.228	0.003	0.003	0.000	0.000	0.000
20	A	21	SER	0	-0.019	-0.032	21.559	0.002	0.002	0.000	0.000	0.000
21	A	22	PRO	0	-0.023	0.020	22.906	-0.005	-0.005	0.000	0.000	0.000
22	A	23	LYS	1	0.883	0.898	21.623	0.141	0.141	0.000	0.000	0.000
23	A	24	THR	0	-0.026	-0.045	20.050	-0.019	-0.019	0.000	0.000	0.000
24	A	25	ARG	1	0.930	0.973	18.448	0.051	0.051	0.000	0.000	0.000
25	A	26	ILE	0	0.021	0.016	17.129	-0.014	-0.014	0.000	0.000	0.000
26	A	27	MET	0	-0.055	-0.008	15.664	-0.028	-0.028	0.000	0.000	0.000
27	A	28	TYR	0	0.003	-0.015	13.808	-0.049	-0.049	0.000	0.000	0.000
28	A	29	GLY	0	0.031	0.038	12.366	-0.027	-0.027	0.000	0.000	0.000
29	A	30	ALA	0	0.018	0.005	11.609	-0.016	-0.016	0.000	0.000	0.000
30	A	31	ASN	0	-0.003	0.013	7.015	0.080	0.080	0.000	0.000	0.000
31	A	32	LEU	0	-0.024	-0.007	10.344	-0.152	-0.152	0.000	0.000	0.000
32	A	33	SER	0	0.041	0.016	13.121	0.060	0.060	0.000	0.000	0.000
33	A	34	TYR	0	0.088	-0.007	15.804	0.010	0.010	0.000	0.000	0.000
34	A	35	ALA	0	-0.006	-0.003	19.258	0.012	0.012	0.000	0.000	0.000
35	A	36	LEU	0	-0.014	0.002	13.832	0.021	0.021	0.000	0.000	0.000
36	A	37	THR	0	0.030	0.003	16.997	0.003	0.003	0.000	0.000	0.000
37	A	38	GLY	0	0.020	0.013	18.379	0.019	0.019	0.000	0.000	0.000
38	A	39	ARG	1	0.910	0.947	19.619	0.262	0.262	0.000	0.000	0.000
39	A	40	TYR	0	0.021	-0.007	14.495	0.020	0.020	0.000	0.000	0.000
40	A	41	ILE	0	0.017	0.018	19.848	0.016	0.016	0.000	0.000	0.000
41	A	42	LYS	1	0.956	0.977	22.385	0.124	0.124	0.000	0.000	0.000
42	A	43	MET	0	-0.020	0.007	19.358	0.004	0.004	0.000	0.000	0.000
43	A	44	LEU	0	0.025	-0.002	19.563	0.010	0.010	0.000	0.000	0.000
44	A	45	MET	0	-0.026	-0.004	23.987	0.010	0.010	0.000	0.000	0.000
45	A	46	ASP	-1	-0.800	-0.876	27.215	-0.096	-0.096	0.000	0.000	0.000
46	A	47	LEU	0	-0.037	0.007	24.370	0.007	0.007	0.000	0.000	0.000
47	A	48	GLU	-1	-0.896	-0.935	28.154	-0.055	-0.055	0.000	0.000	0.000
48	A	49	ILE	0	-0.006	0.018	23.106	0.005	0.005	0.000	0.000	0.000
49	A	50	ILE	0	-0.013	-0.007	22.877	0.002	0.002	0.000	0.000	0.000
50	A	51	ARG	1	0.897	0.933	26.300	0.051	0.051	0.000	0.000	0.000
51	A	52	GLN	0	-0.025	-0.036	28.210	-0.005	-0.005	0.000	0.000	0.000
52	A	53	GLU	-1	-0.807	-0.883	29.987	-0.040	-0.040	0.000	0.000	0.000
53	A	54	GLY	0	0.017	0.009	31.648	0.001	0.001	0.000	0.000	0.000
54	A	55	LYS	1	0.940	0.964	28.970	0.053	0.053	0.000	0.000	0.000
55	A	56	GLN	0	-0.001	0.007	26.520	-0.013	-0.013	0.000	0.000	0.000
56	A	57	TYR	0	0.005	0.000	24.106	-0.003	-0.003	0.000	0.000	0.000
57	A	58	MET	0	0.008	-0.005	25.420	0.002	0.002	0.000	0.000	0.000
58	A	59	LEU	0	-0.012	0.011	22.526	-0.008	-0.008	0.000	0.000	0.000
59	A	60	THR	0	-0.024	-0.012	26.558	0.006	0.006	0.000	0.000	0.000
60	A	61	LYS	1	1.029	0.999	28.468	0.028	0.028	0.000	0.000	0.000
61	A	62	LYS	1	0.894	0.928	27.734	0.072	0.072	0.000	0.000	0.000
62	A	63	GLY	0	0.052	0.009	25.108	-0.003	-0.003	0.000	0.000	0.000
63	A	64	GLU	-1	-0.919	-0.946	24.314	-0.038	-0.038	0.000	0.000	0.000
64	A	65	GLU	-1	-0.930	-0.968	25.482	-0.033	-0.033	0.000	0.000	0.000
65	A	66	LEU	0	0.023	0.026	21.535	0.000	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.078	-0.039	18.973	-0.003	-0.003	0.000	0.000	0.000
67	A	68	GLU	-1	-0.804	-0.889	21.072	-0.006	-0.006	0.000	0.000	0.000
68	A	69	ASP	-1	-0.809	-0.883	23.021	-0.028	-0.028	0.000	0.000	0.000
69	A	70	ILE	0	-0.064	-0.032	16.664	0.002	0.002	0.000	0.000	0.000
70	A	71	ARG	1	0.841	0.901	18.500	0.028	0.028	0.000	0.000	0.000
71	A	72	LYS	1	1.003	1.019	19.597	0.010	0.010	0.000	0.000	0.000
72	A	73	PHE	0	0.020	0.004	16.249	0.011	0.011	0.000	0.000	0.000
73	A	74	ASN	0	0.033	0.000	14.827	0.006	0.006	0.000	0.000	0.000
74	A	75	GLU	-1	-0.866	-0.898	17.154	0.097	0.097	0.000	0.000	0.000
75	A	76	MET	0	-0.041	-0.023	19.800	0.007	0.007	0.000	0.000	0.000
76	A	77	ARG	1	0.870	0.943	12.835	-0.066	-0.066	0.000	0.000	0.000
77	A	78	LYS	1	0.880	0.957	17.107	-0.106	-0.106	0.000	0.000	0.000
78	A	79	ASN	0	0.030	0.008	18.062	0.018	0.018	0.000	0.000	0.000
79	A	80	MET	0	-0.039	-0.001	20.253	-0.001	-0.001	0.000	0.000	0.000
80	A	81	ASP	-1	-0.762	-0.876	15.648	0.151	0.151	0.000	0.000	0.000
81	A	82	GLN	0	0.072	0.047	19.110	0.011	0.011	0.000	0.000	0.000
82	A	83	LEU	0	-0.019	-0.011	21.418	-0.003	-0.003	0.000	0.000	0.000
83	A	84	LYS	1	0.851	0.912	20.670	-0.085	-0.085	0.000	0.000	0.000
84	A	85	GLU	-1	-0.766	-0.857	18.608	0.178	0.178	0.000	0.000	0.000
85	A	86	LYS	1	0.881	0.946	22.609	-0.070	-0.070	0.000	0.000	0.000
86	A	87	ILE	0	0.010	0.010	25.895	-0.005	-0.005	0.000	0.000	0.000
87	A	88	ASN	0	0.053	0.000	21.735	-0.017	-0.017	0.000	0.000	0.000
88	A	89	SER	0	-0.015	0.006	25.695	-0.004	-0.004	0.000	0.000	0.000
89	A	90	VAL	0	-0.043	-0.015	27.293	-0.004	-0.004	0.000	0.000	0.000
90	A	91	LEU	0	-0.022	-0.004	28.589	-0.005	-0.005	0.000	0.000	0.000
91	A	92	SER	0	-0.037	-0.027	26.313	-0.004	-0.004	0.000	0.000	0.000
92	A	93	NME	0	-0.003	0.036	26.936	0.009	0.009	0.000	0.000	0.000
93	A	96	HOH	0	0.028	0.019	15.611	-0.010	-0.010	0.000	0.000	0.000
94	A	97	HOH	0	-0.034	-0.033	18.819	0.002	0.002	0.000	0.000	0.000
95	A	98	HOH	0	-0.026	-0.013	17.047	0.000	0.000	0.000	0.000	0.000
96	A	99	HOH	0	-0.054	-0.043	22.360	-0.002	-0.002	0.000	0.000	0.000
97	A	100	HOH	0	-0.034	-0.025	24.007	0.002	0.002	0.000	0.000	0.000
98	A	101	HOH	0	-0.026	-0.025	15.331	-0.005	-0.005	0.000	0.000	0.000
99	A	102	HOH	0	0.000	-0.010	26.113	-0.003	-0.003	0.000	0.000	0.000
100	A	103	HOH	0	0.031	0.033	24.094	-0.004	-0.004	0.000	0.000	0.000
101	A	104	HOH	0	0.015	0.013	22.179	0.007	0.007	0.000	0.000	0.000
102	A	105	HOH	0	-0.050	-0.039	27.255	-0.002	-0.002	0.000	0.000	0.000
103	A	106	HOH	0	-0.022	-0.015	19.683	0.004	0.004	0.000	0.000	0.000
104	A	107	HOH	0	0.007	0.014	30.998	0.002	0.002	0.000	0.000	0.000
105	A	108	HOH	0	0.005	0.005	24.731	0.002	0.002	0.000	0.000	0.000
106	A	109	HOH	0	0.032	0.029	12.706	0.039	0.039	0.000	0.000	0.000
107	A	110	HOH	0	0.048	0.041	24.458	-0.005	-0.005	0.000	0.000	0.000
108	A	111	HOH	0	-0.055	-0.034	16.925	0.004	0.004	0.000	0.000	0.000
109	A	112	HOH	0	-0.008	-0.011	18.386	-0.001	-0.001	0.000	0.000	0.000
110	A	113	HOH	0	0.059	0.034	17.621	-0.003	-0.003	0.000	0.000	0.000
111	A	114	HOH	0	-0.015	-0.006	20.091	-0.008	-0.008	0.000	0.000	0.000
112	A	115	HOH	0	-0.042	-0.030	32.761	0.001	0.001	0.000	0.000	0.000
113	A	116	HOH	0	0.031	0.030	16.935	0.004	0.004	0.000	0.000	0.000
114	A	117	HOH	0	-0.027	-0.020	15.688	0.009	0.009	0.000	0.000	0.000
115	A	118	HOH	0	0.036	0.020	31.870	-0.001	-0.001	0.000	0.000	0.000
116	A	119	HOH	0	0.005	0.009	33.043	-0.001	-0.001	0.000	0.000	0.000
117	A	120	HOH	0	0.028	-0.002	31.999	0.001	0.001	0.000	0.000	0.000
118	A	121	HOH	0	0.000	-0.006	13.649	0.002	0.002	0.000	0.000	0.000
119	A	122	HOH	0	0.014	0.014	24.753	0.000	0.000	0.000	0.000	0.000
120	A	123	HOH	0	-0.031	-0.018	18.409	-0.001	-0.001	0.000	0.000	0.000
121	A	124	HOH	0	0.018	0.013	19.324	-0.005	-0.005	0.000	0.000	0.000
122	A	125	HOH	0	0.007	-0.003	21.555	0.005	0.005	0.000	0.000	0.000
123	A	126	HOH	0	-0.018	-0.015	11.314	-0.003	-0.003	0.000	0.000	0.000
124	A	127	HOH	0	0.005	-0.003	27.061	-0.003	-0.003	0.000	0.000	0.000
125	A	128	HOH	0	-0.038	-0.030	30.430	-0.002	-0.002	0.000	0.000	0.000
126	A	129	HOH	0	-0.051	-0.037	19.876	0.005	0.005	0.000	0.000	0.000
127	A	130	HOH	0	-0.021	-0.023	22.272	0.006	0.006	0.000	0.000	0.000
128	A	131	HOH	0	0.003	0.007	20.174	0.001	0.001	0.000	0.000	0.000
129	A	132	HOH	0	-0.030	-0.023	23.208	0.001	0.001	0.000	0.000	0.000
130	A	133	HOH	0	0.029	0.013	12.489	0.042	0.042	0.000	0.000	0.000
131	A	134	HOH	0	-0.024	-0.017	9.013	-0.091	-0.091	0.000	0.000	0.000
132	A	135	HOH	0	0.010	0.012	24.619	-0.004	-0.004	0.000	0.000	0.000
133	A	136	HOH	0	0.049	0.022	13.328	-0.019	-0.019	0.000	0.000	0.000
134	A	137	HOH	0	-0.054	-0.045	26.207	0.000	0.000	0.000	0.000	0.000
135	A	138	HOH	0	-0.053	-0.035	13.492	0.013	0.013	0.000	0.000	0.000
136	A	140	HOH	0	0.003	-0.001	29.707	-0.002	-0.002	0.000	0.000	0.000
137	A	141	HOH	0	0.052	0.038	17.094	0.001	0.001	0.000	0.000	0.000
138	A	142	HOH	0	0.011	0.002	24.763	-0.004	-0.004	0.000	0.000	0.000
139	A	143	HOH	0	0.003	0.015	21.464	0.001	0.001	0.000	0.000	0.000
140	A	144	HOH	0	-0.003	0.000	22.082	-0.001	-0.001	0.000	0.000	0.000
141	A	145	HOH	0	-0.040	-0.028	14.832	-0.013	-0.013	0.000	0.000	0.000
142	A	146	HOH	0	-0.016	-0.029	28.686	0.002	0.002	0.000	0.000	0.000
143	A	149	HOH	0	-0.012	-0.007	14.792	-0.007	-0.007	0.000	0.000	0.000
144	A	150	HOH	0	-0.095	-0.050	27.489	0.000	0.000	0.000	0.000	0.000
145	A	152	HOH	0	0.036	0.019	32.129	-0.002	-0.002	0.000	0.000	0.000
146	A	153	HOH	0	-0.015	-0.010	28.764	-0.002	-0.002	0.000	0.000	0.000
147	A	154	HOH	0	-0.051	-0.027	35.976	0.001	0.001	0.000	0.000	0.000
148	A	155	HOH	0	-0.030	-0.020	32.122	0.001	0.001	0.000	0.000	0.000
149	A	156	HOH	0	-0.006	-0.008	30.822	-0.001	-0.001	0.000	0.000	0.000
150	A	157	HOH	0	0.036	0.020	11.191	0.029	0.029	0.000	0.000	0.000
151	A	158	HOH	0	0.016	0.014	12.710	-0.033	-0.033	0.000	0.000	0.000
152	A	159	HOH	0	-0.025	-0.025	14.870	0.001	0.001	0.000	0.000	0.000
153	A	160	HOH	0	0.019	0.012	26.298	-0.003	-0.003	0.000	0.000	0.000
154	A	161	HOH	0	0.031	0.025	31.563	-0.001	-0.001	0.000	0.000	0.000
155	A	162	HOH	0	-0.005	-0.009	23.049	-0.002	-0.002	0.000	0.000	0.000
156	A	163	HOH	0	-0.027	-0.019	29.623	0.003	0.003	0.000	0.000	0.000
157	A	165	HOH	0	-0.002	0.003	26.773	-0.001	-0.001	0.000	0.000	0.000
158	A	166	HOH	0	-0.015	-0.001	25.776	-0.001	-0.001	0.000	0.000	0.000
159	A	167	HOH	0	0.026	0.019	24.921	0.001	0.001	0.000	0.000	0.000
160	A	170	HOH	0	-0.032	-0.035	13.088	0.002	0.002	0.000	0.000	0.000
161	A	175	HOH	0	-0.014	-0.015	22.358	0.002	0.002	0.000	0.000	0.000
162	A	176	HOH	0	-0.036	-0.029	30.125	0.000	0.000	0.000	0.000	0.000
163	A	193	HOH	0	-0.066	-0.052	11.132	0.002	0.002	0.000	0.000	0.000
164	A	195	HOH	0	0.014	0.010	26.136	-0.004	-0.004	0.000	0.000	0.000
165	A	196	HOH	0	-0.020	-0.016	33.982	0.000	0.000	0.000	0.000	0.000
166	A	199	HOH	0	0.036	0.025	33.980	0.002	0.002	0.000	0.000	0.000
167	A	202	HOH	0	-0.043	-0.026	11.704	0.013	0.013	0.000	0.000	0.000
168	A	204	HOH	0	-0.015	-0.003	26.984	-0.004	-0.004	0.000	0.000	0.000
169	A	206	HOH	0	-0.026	-0.031	30.913	0.000	0.000	0.000	0.000	0.000
170	A	207	HOH	0	0.029	0.029	18.658	0.004	0.004	0.000	0.000	0.000
171	A	209	HOH	0	-0.010	-0.005	24.423	-0.001	-0.001	0.000	0.000	0.000
172	A	212	HOH	0	0.022	0.011	22.755	0.002	0.002	0.000	0.000	0.000
173	A	221	HOH	0	0.005	0.000	18.480	-0.003	-0.003	0.000	0.000	0.000
174	A	224	HOH	0	-0.035	-0.019	35.462	0.000	0.000	0.000	0.000	0.000
175	A	225	HOH	0	0.013	0.008	19.063	-0.004	-0.004	0.000	0.000	0.000
176	A	230	HOH	0	0.003	0.003	29.258	0.000	0.000	0.000	0.000	0.000
177	A	232	HOH	0	0.008	0.013	34.364	0.000	0.000	0.000	0.000	0.000
178	A	233	HOH	0	-0.008	-0.007	26.734	-0.003	-0.003	0.000	0.000	0.000
179	A	235	HOH	0	-0.021	-0.016	21.937	0.004	0.004	0.000	0.000	0.000
180	A	237	HOH	0	-0.003	0.008	10.636	0.014	0.014	0.000	0.000	0.000
181	A	239	HOH	0	0.023	0.031	31.234	0.003	0.003	0.000	0.000	0.000
182	A	240	HOH	0	-0.063	-0.062	23.335	0.000	0.000	0.000	0.000	0.000
183	A	257	HOH	0	0.035	0.021	10.619	-0.066	-0.066	0.000	0.000	0.000
184	A	259	HOH	0	-0.072	-0.058	23.835	0.003	0.003	0.000	0.000	0.000
185	A	262	HOH	0	0.045	0.037	32.318	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)