FMO DATABASE

FMODB ID: P8JMY

Calculation Name: 2J6B-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J6B

Chain ID: A

ChEMBL ID:

UniProt ID:

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	109
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-860306.344159
FMO2-HF: Nuclear repulsion	817530.962416
FMO2-HF: Total energy	-42775.381743
FMO2-MP2: Total energy	-42901.179741

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:MET)

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

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.
-147.779	-139.347	26.246	-15.253	-19.426	-0.14

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.900

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	TYR	0	0.019	-0.011	2.649	0.780	6.726	3.121	-2.549	-6.518	-0.028
4	A	4	ILE	0	0.032	0.023	4.113	2.521	2.606	0.001	-0.026	-0.060	0.000
5	A	5	LEU	0	0.013	0.001	7.518	0.976	0.976	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.038	0.007	10.158	0.248	0.248	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.004	0.000	13.431	1.395	1.395	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.035	0.027	13.440	-1.411	-1.411	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.034	-0.011	11.916	0.391	0.391	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.076	0.030	10.980	-1.896	-1.896	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.045	-0.018	9.346	1.559	1.559	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.022	0.017	10.208	-2.401	-2.401	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.907	0.967	9.788	27.566	27.566	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.006	0.015	11.729	0.389	0.389	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.007	-0.024	14.646	-0.821	-0.821	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.849	-0.894	11.627	-26.164	-26.164	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.968	-0.968	15.600	-15.204	-15.204	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.009	-0.029	10.008	-1.998	-1.998	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.045	-0.017	13.441	2.122	2.122	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.009	11.529	-1.852	-1.852	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.895	0.963	12.528	21.302	21.302	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.037	0.007	12.988	-1.862	-1.862	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.947	0.983	14.415	20.955	20.955	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.885	-0.935	16.069	-15.638	-15.638	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.077	-0.034	13.719	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.016	-0.005	18.017	0.417	0.417	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.062	0.014	17.758	-0.924	-0.924	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.050	-0.026	17.609	-0.405	-0.405	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.826	-0.919	16.212	-17.612	-17.612	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.020	0.010	13.569	-1.525	-1.525	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.944	0.972	13.003	14.484	14.484	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.923	-0.949	13.828	-17.506	-17.506	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	-0.009	8.854	-1.050	-1.050	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.038	-0.024	8.796	-2.112	-2.112	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.060	-0.032	9.693	0.513	0.513	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.885	0.938	11.312	19.423	19.423	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.876	-0.916	4.582	-50.114	-50.053	-0.001	-0.011	-0.049	0.000
38	A	38	GLN	0	-0.010	0.003	2.597	-2.997	-1.882	1.823	-0.787	-2.151	-0.012
39	A	39	PHE	0	0.026	0.009	3.422	-5.459	-4.230	0.623	-0.704	-1.150	-0.006
40	A	40	THR	0	-0.034	-0.041	2.383	-1.749	-4.266	9.101	-2.905	-3.678	0.003
41	A	41	SER	0	-0.018	-0.009	4.657	-2.355	-2.261	0.006	-0.017	-0.084	0.001
42	A	42	ALA	0	0.012	0.000	7.845	-0.142	-0.142	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.029	0.014	9.306	1.530	1.530	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.016	-0.018	12.375	0.569	0.569	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.011	-0.024	15.394	0.716	0.716	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.012	-0.015	17.742	-0.533	-0.533	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.061	0.040	19.566	-0.248	-0.248	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.002	-0.004	15.539	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.007	0.005	15.287	-0.515	-0.515	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.846	-0.917	16.266	-12.591	-12.591	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.014	0.000	19.176	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.000	-0.013	12.818	-0.140	-0.140	0.000	0.000	0.000	0.000
53	A	53	SER	0	0.007	-0.009	15.625	-0.533	-0.533	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.056	-0.012	16.569	0.105	0.105	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.007	-0.003	17.151	0.011	0.011	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.021	-0.013	12.484	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.049	-0.013	15.890	-0.287	-0.287	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.024	-0.010	11.646	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.006	-0.007	13.304	0.492	0.492	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.016	0.011	11.076	-1.542	-1.542	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.011	0.001	10.651	0.931	0.931	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.017	0.013	12.731	-0.621	-0.621	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.045	-0.031	8.909	1.787	1.787	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.910	0.963	11.607	14.272	14.272	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.000	0.011	9.164	0.937	0.937	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.030	-0.019	11.186	-0.468	-0.468	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.007	0.013	5.770	-0.348	-0.348	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.884	0.925	7.479	25.827	25.827	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.005	0.016	5.222	-4.113	-4.113	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.029	-0.027	5.529	7.806	7.806	0.000	0.000	0.000	0.000
71	A	71	HIS	1	0.884	0.919	5.904	26.556	26.556	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.001	0.001	5.275	-2.356	-2.356	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.837	-0.900	1.788	-126.777	-124.918	11.558	-8.089	-5.328	-0.097
74	A	74	ARG	1	0.834	0.904	3.277	54.226	54.835	0.015	-0.147	-0.477	-0.001
75	A	75	ILE	0	-0.023	-0.008	5.160	-5.499	-5.548	-0.001	-0.018	0.069	0.000
76	A	76	LEU	0	0.033	0.031	7.543	2.453	2.453	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.022	-0.022	9.679	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.006	0.005	12.151	1.035	1.035	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.053	-0.019	15.087	-0.226	-0.226	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.009	-0.001	17.993	0.500	0.500	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.874	0.917	21.198	12.449	12.449	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.012	0.001	24.310	0.588	0.588	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.944	0.975	24.492	11.276	11.276	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.003	0.005	23.364	0.399	0.399	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.016	-0.003	26.812	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.888	-0.955	27.623	-10.419	-10.419	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.037	-0.012	26.305	0.262	0.262	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.028	-0.005	26.714	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.045	-0.023	22.231	-0.488	-0.488	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.018	0.013	23.522	0.373	0.373	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.916	0.947	23.566	10.778	10.778	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.041	0.036	25.747	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.036	0.010	22.214	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.836	-0.925	24.437	-10.450	-10.450	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.964	-0.997	27.280	-10.172	-10.172	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.030	-0.016	20.493	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.846	-0.943	23.341	-12.579	-12.579	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.872	0.946	25.762	9.477	9.477	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.072	-0.017	25.090	0.119	0.119	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.057	0.038	24.996	0.104	0.104	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.060	19.050	-0.457	-0.457	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.769	-0.850	19.703	-13.506	-13.506	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.021	-0.012	14.873	-0.732	-0.732	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.006	-0.008	14.707	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.026	-0.006	9.221	-1.528	-1.528	0.000	0.000	0.000	0.000
106	A	106	PHE	0	-0.027	-0.024	10.346	1.731	1.731	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.908	-0.969	8.180	-32.191	-32.191	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.016	-0.010	6.696	4.637	4.637	0.000	0.000	0.000	0.000
109	A	109	GLN	-1	-0.832	-0.917	7.900	-31.512	-31.512	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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