FMO DATABASE

FMODB ID: P7J1K

Calculation Name: 3A7L-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7L

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6T9

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	128
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1036737.946361
FMO2-HF: Nuclear repulsion	988779.919682
FMO2-HF: Total energy	-47958.026679
FMO2-MP2: Total energy	-48098.956988

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:1:SER)

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

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.
-406.119	-404.311	10.647	-5.778	-6.677	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.913

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	3	VAL	0	0.080	0.071	3.812	0.410	2.030	0.002	-0.683	-0.940	-0.001
4	A	4	PRO	0	-0.011	0.011	6.172	3.754	3.754	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.049	0.013	9.365	1.025	1.025	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-1.011	-1.008	12.205	-17.639	-17.639	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.066	-0.006	9.940	1.605	1.605	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.923	0.968	13.229	17.127	17.127	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.050	0.000	7.874	-1.624	-1.624	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	0.012	11.484	1.167	1.167	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.950	0.951	10.821	16.430	16.430	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.874	-0.918	11.473	-19.409	-19.409	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.024	0.069	7.067	-3.043	-3.043	0.000	0.000	0.000	0.000
14	A	14	GLH	0	-0.034	-0.059	8.884	-0.743	-0.743	0.000	0.000	0.000	0.000
15	A	15	TRP	0	-0.038	-0.019	9.252	0.101	0.101	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.002	-0.010	11.707	1.444	1.444	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.870	0.927	14.951	16.833	16.833	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.926	0.978	16.795	13.075	13.075	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.793	-0.860	19.825	-14.936	-14.936	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.031	-0.028	22.648	0.333	0.333	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.896	-0.936	25.954	-11.040	-11.040	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.072	-0.041	25.664	0.327	0.327	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.062	-0.033	24.367	-0.339	-0.339	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.023	0.004	18.996	-0.463	-0.463	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.038	16.616	0.679	0.679	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.031	0.016	15.180	-0.762	-0.762	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.062	0.028	12.905	0.860	0.860	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.032	0.034	9.389	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.022	-0.032	5.157	-0.839	-0.839	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.923	-0.978	2.298	-47.115	-46.760	1.564	-0.716	-1.203	-0.006
31	A	31	HIS	0	-0.102	-0.055	1.483	-16.102	-17.610	8.506	-3.881	-3.116	-0.020
32	A	32	ALA	0	0.052	0.039	3.028	5.351	5.718	0.101	-0.094	-0.375	-0.003
33	A	33	GLN	0	0.008	0.013	5.593	6.287	6.287	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.963	-0.968	4.848	-34.433	-34.433	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.045	-0.023	6.674	4.051	4.051	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.010	0.001	8.709	2.991	2.991	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.061	-0.015	10.541	2.256	2.256	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.959	-0.981	12.156	-17.691	-17.691	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.031	0.012	12.277	0.982	0.982	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.058	-0.045	15.908	0.667	0.667	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.029	-0.012	18.980	0.790	0.790	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.004	-0.007	16.945	-0.942	-0.942	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.933	-0.948	19.663	-11.429	-11.429	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.026	-0.021	20.454	-0.544	-0.544	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.027	0.022	21.722	0.454	0.454	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.929	-0.977	24.758	-9.645	-9.645	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.036	-0.026	27.182	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.044	-0.017	28.894	0.356	0.356	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.030	-0.005	27.686	0.263	0.263	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.072	-0.043	28.523	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.003	0.005	23.768	0.113	0.113	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.028	-0.024	26.223	0.231	0.231	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.023	-0.016	21.972	-0.359	-0.359	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.049	-0.032	20.304	0.290	0.290	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.850	-0.916	21.368	-11.302	-11.302	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.924	-0.955	20.665	-12.992	-12.992	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.092	-0.053	20.583	0.363	0.363	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.016	0.007	18.519	0.212	0.212	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.008	0.023	18.415	-0.294	-0.294	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.012	0.000	14.598	0.123	0.123	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.910	-0.966	16.459	-13.812	-13.812	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.018	14.847	0.378	0.378	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.041	-0.022	16.855	0.816	0.816	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.823	0.911	12.040	22.896	22.896	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.035	-0.014	15.009	0.267	0.267	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.033	0.020	16.935	0.109	0.109	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.044	-0.021	14.151	-0.188	-0.188	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.884	-0.926	16.152	-14.024	-14.024	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.059	-0.023	14.440	-1.280	-1.280	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.073	0.029	15.802	0.717	0.717	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.019	0.048	17.440	-0.843	-0.843	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.044	-0.017	16.258	0.141	0.141	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.031	-0.021	18.304	0.077	0.077	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.025	-0.059	21.787	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.017	-0.022	25.295	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.972	-0.970	26.952	-9.619	-9.619	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.034	0.020	23.192	-0.374	-0.374	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.017	-0.018	25.607	0.432	0.432	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.054	-0.038	24.081	0.305	0.305	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.054	0.026	22.346	-0.478	-0.478	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.029	-0.018	17.754	1.206	1.206	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.875	-0.950	21.441	-11.612	-11.612	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.051	-0.024	20.973	0.227	0.227	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.034	-0.015	16.711	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.020	-0.008	20.253	-0.200	-0.200	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.976	-0.981	23.459	-10.908	-10.908	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.084	-0.040	19.775	0.200	0.200	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.039	0.034	17.904	-0.811	-0.811	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.840	-0.930	15.215	-16.226	-16.226	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.040	-0.026	14.011	-1.327	-1.327	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.034	-0.018	11.132	-1.381	-1.381	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.012	-0.028	9.841	-0.466	-0.466	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.029	-0.008	9.293	-1.885	-1.885	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.928	-0.968	10.612	-18.991	-18.991	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.070	0.063	6.682	1.778	1.778	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.059	-0.055	4.590	1.561	1.606	-0.001	-0.004	-0.040	0.000
97	A	97	ALA	0	-0.076	-0.050	10.659	1.421	1.421	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.019	-0.017	13.895	0.749	0.749	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.029	0.016	13.222	0.907	0.907	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.111	-0.040	14.100	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.068	0.037	13.904	0.657	0.657	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.018	0.000	17.398	1.017	1.017	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.849	0.922	19.208	13.337	13.337	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.039	0.029	21.035	0.488	0.488	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.928	0.962	23.614	9.947	9.947	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.023	0.014	24.176	0.206	0.206	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.019	-0.024	25.988	0.303	0.303	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.871	-0.915	27.347	-10.071	-10.071	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.935	-0.978	26.301	-11.318	-11.318	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.083	-0.060	25.636	-0.438	-0.438	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.726	-0.821	23.137	-12.207	-12.207	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.048	-0.032	21.061	-0.711	-0.711	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-1.007	-0.995	20.404	-12.367	-12.367	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.075	-0.028	19.962	-0.186	-0.186	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.078	-0.030	16.214	-0.826	-0.826	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.039	-0.008	11.456	0.588	0.588	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.909	-0.973	13.751	-20.705	-20.705	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.056	0.010	10.019	-0.930	-0.930	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.024	0.030	9.574	-2.431	-2.431	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.033	-0.017	10.876	-0.750	-0.750	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.012	-0.051	4.457	-1.863	-1.756	-0.001	-0.009	-0.096	0.000
122	A	122	GLU	-1	-0.906	-0.967	5.903	-38.612	-38.612	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.015	-0.007	7.184	-1.118	-1.118	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.030	-0.019	8.834	1.025	1.025	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.021	-0.010	2.776	-1.833	-1.011	0.476	-0.391	-0.907	0.000
126	A	126	GLU	-1	-1.059	-1.028	6.726	-33.996	-33.996	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-1.038	-1.016	8.401	-18.757	-18.757	0.000	0.000	0.000	0.000
128	A	128	GLU	-2	-1.900	-1.921	7.366	-60.953	-60.953	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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