FMO DATABASE

FMODB ID: 8J1MY

Calculation Name: 1Y96-B-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y96

Chain ID: B

ChEMBL ID:

UniProt ID: Q8WXD5

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	85
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-508077.880513
FMO2-HF: Nuclear repulsion	475007.665384
FMO2-HF: Total energy	-33070.215129
FMO2-MP2: Total energy	-33167.219829

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:47:ALA )

Summations of interaction energy for fragment #1(B:47:ALA )

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.
1.283	2.573	-0.005	-0.497	-0.789	-0.001

Interaction energy analysis for fragmet #1(B:47:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.918

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

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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	49	GLU	-1	-0.766	-0.841	3.829	-30.825	-29.535	-0.005	-0.497	-0.789	-0.001
4	B	50	SER	0	0.042	0.020	6.092	3.533	3.533	0.000	0.000	0.000	0.000
5	B	51	LEU	0	0.084	0.019	8.797	-0.066	-0.066	0.000	0.000	0.000	0.000
6	B	52	GLU	-1	-0.876	-0.913	11.913	-17.367	-17.367	0.000	0.000	0.000	0.000
7	B	53	SER	0	-0.052	-0.044	10.431	1.962	1.962	0.000	0.000	0.000	0.000
8	B	54	GLN	0	-0.082	-0.047	8.976	2.842	2.842	0.000	0.000	0.000	0.000
9	B	55	GLU	-1	-0.910	-0.961	12.832	-17.186	-17.186	0.000	0.000	0.000	0.000
10	B	56	GLN	0	0.012	0.009	15.838	1.716	1.716	0.000	0.000	0.000	0.000
11	B	57	ARG	1	0.872	0.917	10.477	27.345	27.345	0.000	0.000	0.000	0.000
12	B	58	ALA	0	-0.005	-0.002	16.543	0.914	0.914	0.000	0.000	0.000	0.000
13	B	59	ARG	1	0.948	0.978	18.348	15.945	15.945	0.000	0.000	0.000	0.000
14	B	60	ALA	0	0.006	0.001	19.754	0.853	0.853	0.000	0.000	0.000	0.000
15	B	61	ALA	0	0.016	0.008	19.728	0.680	0.680	0.000	0.000	0.000	0.000
16	B	62	LEU	0	-0.026	-0.022	21.689	0.774	0.774	0.000	0.000	0.000	0.000
17	B	63	ARG	1	0.880	0.941	24.144	11.476	11.476	0.000	0.000	0.000	0.000
18	B	64	GLU	-1	-0.940	-0.968	24.697	-11.561	-11.561	0.000	0.000	0.000	0.000
19	B	65	ARG	1	0.970	0.974	23.920	13.059	13.059	0.000	0.000	0.000	0.000
20	B	66	TYR	0	-0.003	0.002	27.664	0.400	0.400	0.000	0.000	0.000	0.000
21	B	67	LEU	0	0.041	0.025	29.054	0.439	0.439	0.000	0.000	0.000	0.000
22	B	68	ARG	1	0.966	0.993	29.387	11.057	11.057	0.000	0.000	0.000	0.000
23	B	69	SER	0	-0.096	-0.063	31.942	0.367	0.367	0.000	0.000	0.000	0.000
24	B	70	LEU	0	0.022	0.011	33.885	0.297	0.297	0.000	0.000	0.000	0.000
25	B	71	LEU	0	-0.006	-0.016	33.488	0.286	0.286	0.000	0.000	0.000	0.000
26	B	72	ALA	0	-0.030	-0.012	36.200	0.241	0.241	0.000	0.000	0.000	0.000
27	B	73	MET	0	-0.044	0.010	37.920	0.252	0.252	0.000	0.000	0.000	0.000
28	B	74	VAL	0	-0.004	0.005	39.889	0.243	0.243	0.000	0.000	0.000	0.000
29	B	75	GLY	0	-0.009	-0.005	42.244	0.045	0.045	0.000	0.000	0.000	0.000
30	B	76	HIS	1	0.822	0.929	42.559	7.656	7.656	0.000	0.000	0.000	0.000
31	B	77	GLN	0	0.042	0.020	45.949	-0.068	-0.068	0.000	0.000	0.000	0.000
32	B	78	VAL	0	-0.030	-0.032	43.432	-0.128	-0.128	0.000	0.000	0.000	0.000
33	B	79	SER	0	-0.070	-0.027	45.917	0.180	0.180	0.000	0.000	0.000	0.000
34	B	80	PHE	0	0.052	0.010	43.121	-0.221	-0.221	0.000	0.000	0.000	0.000
35	B	81	THR	0	-0.052	-0.037	45.015	0.263	0.263	0.000	0.000	0.000	0.000
36	B	82	LEU	0	0.026	0.004	45.548	-0.194	-0.194	0.000	0.000	0.000	0.000
37	B	83	HIS	0	0.026	0.021	46.756	0.000	0.000	0.000	0.000	0.000	0.000
38	B	84	GLU	-1	-0.912	-0.971	48.421	-6.126	-6.126	0.000	0.000	0.000	0.000
39	B	85	GLY	0	-0.041	-0.016	50.660	0.126	0.126	0.000	0.000	0.000	0.000
40	B	86	VAL	0	0.000	0.017	51.784	0.076	0.076	0.000	0.000	0.000	0.000
41	B	87	ARG	1	0.950	0.971	48.422	6.522	6.522	0.000	0.000	0.000	0.000
42	B	88	VAL	0	0.011	0.016	49.782	0.147	0.147	0.000	0.000	0.000	0.000
43	B	89	ALA	0	-0.029	-0.011	49.587	-0.152	-0.152	0.000	0.000	0.000	0.000
44	B	90	ALA	0	0.025	0.012	48.654	0.134	0.134	0.000	0.000	0.000	0.000
45	B	91	HIS	0	0.000	0.015	47.969	-0.141	-0.141	0.000	0.000	0.000	0.000
46	B	92	PHE	0	0.008	0.007	39.406	0.026	0.026	0.000	0.000	0.000	0.000
47	B	93	GLY	0	0.020	0.014	44.478	0.027	0.027	0.000	0.000	0.000	0.000
48	B	94	ALA	0	-0.005	-0.008	40.526	-0.151	-0.151	0.000	0.000	0.000	0.000
49	B	95	THR	0	-0.003	0.005	36.705	0.088	0.088	0.000	0.000	0.000	0.000
50	B	96	ASP	-1	-0.811	-0.897	37.907	-8.381	-8.381	0.000	0.000	0.000	0.000
51	B	97	LEU	0	-0.001	-0.019	31.698	-0.194	-0.194	0.000	0.000	0.000	0.000
52	B	98	ASP	-1	-0.880	-0.924	32.884	-9.644	-9.644	0.000	0.000	0.000	0.000
53	B	99	VAL	0	-0.116	-0.053	33.429	-0.075	-0.075	0.000	0.000	0.000	0.000
54	B	100	ALA	0	0.046	0.029	36.236	0.082	0.082	0.000	0.000	0.000	0.000
55	B	101	ASN	0	-0.053	-0.029	39.115	0.382	0.382	0.000	0.000	0.000	0.000
56	B	102	PHE	0	0.003	-0.016	38.586	-0.193	-0.193	0.000	0.000	0.000	0.000
57	B	103	TYR	0	0.009	-0.002	41.572	0.253	0.253	0.000	0.000	0.000	0.000
58	B	104	VAL	0	-0.034	-0.020	45.084	-0.106	-0.106	0.000	0.000	0.000	0.000
59	B	105	SER	0	0.051	0.015	47.654	0.119	0.119	0.000	0.000	0.000	0.000
60	B	106	GLN	0	-0.040	-0.033	50.894	0.036	0.036	0.000	0.000	0.000	0.000
61	B	107	LEU	0	0.025	0.025	51.353	-0.041	-0.041	0.000	0.000	0.000	0.000
62	B	108	GLN	0	-0.022	-0.024	53.444	0.217	0.217	0.000	0.000	0.000	0.000
63	B	109	THR	0	-0.003	-0.023	55.539	-0.025	-0.025	0.000	0.000	0.000	0.000
64	B	110	PRO	0	0.014	-0.009	58.287	0.052	0.052	0.000	0.000	0.000	0.000
65	B	111	ILE	0	0.000	0.011	61.608	0.093	0.093	0.000	0.000	0.000	0.000
66	B	112	GLY	0	0.027	0.026	61.493	0.072	0.072	0.000	0.000	0.000	0.000
67	B	113	VAL	0	-0.049	0.001	56.313	-0.072	-0.072	0.000	0.000	0.000	0.000
68	B	114	GLN	0	-0.024	-0.008	55.708	0.069	0.069	0.000	0.000	0.000	0.000
69	B	115	ALA	0	-0.001	-0.004	55.279	-0.104	-0.104	0.000	0.000	0.000	0.000
70	B	116	GLU	-1	-0.920	-0.972	51.049	-6.414	-6.414	0.000	0.000	0.000	0.000
71	B	117	ALA	0	-0.036	-0.014	50.502	0.112	0.112	0.000	0.000	0.000	0.000
72	B	118	LEU	0	0.019	0.011	44.732	-0.131	-0.131	0.000	0.000	0.000	0.000
73	B	119	LEU	0	-0.041	-0.008	45.571	0.122	0.122	0.000	0.000	0.000	0.000
74	B	120	ARG	1	1.011	1.005	44.003	6.705	6.705	0.000	0.000	0.000	0.000
75	B	121	CYS	0	0.000	0.000	39.606	0.036	0.036	0.000	0.000	0.000	0.000
76	B	122	SER	0	-0.021	-0.013	41.680	-0.058	-0.058	0.000	0.000	0.000	0.000
77	B	123	ASP	-1	-0.902	-0.941	42.662	-6.795	-6.795	0.000	0.000	0.000	0.000
78	B	124	ILE	0	-0.092	-0.042	42.145	0.115	0.115	0.000	0.000	0.000	0.000
79	B	125	ILE	0	-0.028	-0.002	42.048	-0.159	-0.159	0.000	0.000	0.000	0.000
80	B	126	SER	0	-0.047	-0.034	40.616	-0.189	-0.189	0.000	0.000	0.000	0.000
81	B	127	TYR	0	0.084	0.042	36.104	0.147	0.147	0.000	0.000	0.000	0.000
82	B	128	THR	0	-0.075	-0.031	40.755	-0.174	-0.174	0.000	0.000	0.000	0.000
83	B	129	PHE	0	0.046	-0.006	38.624	0.204	0.204	0.000	0.000	0.000	0.000
84	B	130	LYS	1	0.919	0.960	42.237	6.804	6.804	0.000	0.000	0.000	0.000
85	B	131	PRO	-1	-0.853	-0.910	39.222	-7.367	-7.367	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:47:ALA )