FMO DATABASE

FMODB ID: GNL41

Calculation Name: 1AY9-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AY9

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG11

Base Structure: X-ray

Registration Date: 2021-09-07

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	108
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-722424.719123
FMO2-HF: Nuclear repulsion	681596.715571
FMO2-HF: Total energy	-40828.003553
FMO2-MP2: Total energy	-40947.070889

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:32:ASP )

Summations of interaction energy for fragment #1(A:32:ASP )

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.
49.84	52.614	0.032	-1.287	-1.519	0.004

Interaction energy analysis for fragmet #1(A:32:ASP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.939 / q_NPA : -0.975

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	34	VAL	0	0.024	0.011	3.703	5.360	8.099	0.032	-1.283	-1.488	0.004
4	A	35	GLU	-1	-0.903	-0.962	5.582	19.705	19.740	0.000	-0.004	-0.031	0.000
5	A	36	GLN	0	-0.032	-0.016	8.891	-1.953	-1.953	0.000	0.000	0.000	0.000
6	A	37	ARG	1	0.894	0.943	11.723	-22.589	-22.589	0.000	0.000	0.000	0.000
7	A	38	ILE	0	0.009	0.010	14.122	-0.491	-0.491	0.000	0.000	0.000	0.000
8	A	39	ASP	-1	-0.843	-0.932	17.693	14.405	14.405	0.000	0.000	0.000	0.000
9	A	40	LEU	0	0.004	-0.019	20.227	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	41	ASN	0	-0.001	0.007	23.772	-0.855	-0.855	0.000	0.000	0.000	0.000
11	A	42	GLN	0	-0.012	0.004	18.924	-0.173	-0.173	0.000	0.000	0.000	0.000
12	A	43	LEU	0	-0.042	-0.013	21.907	-0.198	-0.198	0.000	0.000	0.000	0.000
13	A	44	LEU	0	-0.048	-0.029	24.283	-0.393	-0.393	0.000	0.000	0.000	0.000
14	A	45	ILE	0	0.011	0.015	27.487	-0.464	-0.464	0.000	0.000	0.000	0.000
15	A	46	GLN	0	0.008	0.019	28.295	0.096	0.096	0.000	0.000	0.000	0.000
16	A	47	HIS	0	-0.044	-0.039	30.568	0.168	0.168	0.000	0.000	0.000	0.000
17	A	48	PRO	0	0.010	0.007	29.324	-0.270	-0.270	0.000	0.000	0.000	0.000
18	A	49	SER	0	-0.021	-0.026	31.473	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	50	ALA	0	-0.015	0.008	34.380	-0.265	-0.265	0.000	0.000	0.000	0.000
20	A	51	THR	0	0.005	0.007	32.759	-0.150	-0.150	0.000	0.000	0.000	0.000
21	A	52	TYR	0	-0.050	-0.022	35.152	0.060	0.060	0.000	0.000	0.000	0.000
22	A	53	PHE	0	-0.030	-0.015	34.870	0.061	0.061	0.000	0.000	0.000	0.000
23	A	54	VAL	0	0.031	0.017	37.027	-0.164	-0.164	0.000	0.000	0.000	0.000
24	A	55	LYS	1	0.910	0.966	39.403	-7.731	-7.731	0.000	0.000	0.000	0.000
25	A	56	ALA	0	0.013	0.009	41.131	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	57	SER	0	-0.012	-0.016	43.231	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	58	GLY	0	-0.003	0.005	46.642	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	59	ASP	-1	-0.858	-0.948	47.217	6.487	6.487	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.025	-0.001	48.849	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.011	0.000	45.563	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	62	ILE	0	0.033	0.024	45.205	0.173	0.173	0.000	0.000	0.000	0.000
32	A	63	ASP	-1	-0.920	-0.947	44.896	6.684	6.684	0.000	0.000	0.000	0.000
33	A	64	GLY	0	-0.051	-0.049	44.272	0.092	0.092	0.000	0.000	0.000	0.000
34	A	65	GLY	0	-0.059	-0.020	40.776	0.214	0.214	0.000	0.000	0.000	0.000
35	A	66	ILE	0	-0.026	-0.012	40.336	0.213	0.213	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.011	-0.029	41.450	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	68	ASP	-1	-0.861	-0.919	42.414	7.031	7.031	0.000	0.000	0.000	0.000
38	A	69	GLY	0	-0.008	-0.005	41.553	0.093	0.093	0.000	0.000	0.000	0.000
39	A	70	ASP	-1	-0.844	-0.920	38.089	8.351	8.351	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.056	-0.029	33.381	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	72	LEU	0	0.000	0.001	36.401	0.136	0.136	0.000	0.000	0.000	0.000
42	A	73	ILE	0	0.011	0.006	31.350	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	74	VAL	0	-0.013	-0.017	35.522	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	75	ASP	-1	-0.747	-0.864	35.627	9.074	9.074	0.000	0.000	0.000	0.000
45	A	76	SER	0	-0.029	-0.040	37.577	-0.245	-0.245	0.000	0.000	0.000	0.000
46	A	77	ALA	0	-0.038	-0.009	37.433	-0.185	-0.185	0.000	0.000	0.000	0.000
47	A	78	ILE	0	-0.044	-0.010	37.348	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	79	THR	0	-0.033	-0.025	40.410	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.032	0.023	43.612	0.058	0.058	0.000	0.000	0.000	0.000
50	A	81	SER	0	-0.003	0.002	44.343	-0.189	-0.189	0.000	0.000	0.000	0.000
51	A	82	HIS	0	-0.047	-0.037	46.338	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	83	GLY	0	-0.038	-0.024	46.237	0.098	0.098	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.841	-0.911	42.523	7.667	7.667	0.000	0.000	0.000	0.000
54	A	85	ILE	0	-0.023	-0.021	42.228	-0.205	-0.205	0.000	0.000	0.000	0.000
55	A	86	VAL	0	-0.003	-0.006	42.974	0.171	0.171	0.000	0.000	0.000	0.000
56	A	87	ILE	0	0.016	0.016	42.182	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	88	ALA	0	-0.001	-0.020	45.702	0.012	0.012	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.021	-0.017	49.268	0.006	0.006	0.000	0.000	0.000	0.000
59	A	90	VAL	0	0.012	-0.004	52.350	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	91	ASP	-1	-0.819	-0.911	55.693	5.330	5.330	0.000	0.000	0.000	0.000
61	A	92	GLY	0	-0.057	-0.025	55.900	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.966	-0.971	54.582	5.622	5.622	0.000	0.000	0.000	0.000
63	A	94	PHE	0	-0.026	-0.016	48.604	0.047	0.047	0.000	0.000	0.000	0.000
64	A	95	THR	0	-0.045	-0.032	49.709	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	96	VAL	0	-0.003	0.016	43.916	0.081	0.081	0.000	0.000	0.000	0.000
66	A	97	LYS	1	0.883	0.934	46.968	-6.435	-6.435	0.000	0.000	0.000	0.000
67	A	98	LYS	1	0.950	0.989	46.275	-6.598	-6.598	0.000	0.000	0.000	0.000
68	A	99	LEU	0	0.024	0.024	47.845	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	100	GLN	0	0.015	0.013	49.601	0.180	0.180	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.029	0.016	49.997	-0.087	-0.087	0.000	0.000	0.000	0.000
71	A	102	ARG	1	0.926	0.986	49.644	-6.331	-6.331	0.000	0.000	0.000	0.000
72	A	103	PRO	0	-0.032	-0.045	54.906	0.093	0.093	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.027	0.003	57.815	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	105	VAL	0	0.027	0.011	54.526	0.090	0.090	0.000	0.000	0.000	0.000
75	A	106	GLN	0	-0.015	-0.019	54.937	-0.137	-0.137	0.000	0.000	0.000	0.000
76	A	107	LEU	0	0.025	0.033	50.955	0.154	0.154	0.000	0.000	0.000	0.000
77	A	108	ILE	0	-0.040	-0.022	51.159	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	109	PRO	0	0.022	-0.001	50.625	0.173	0.173	0.000	0.000	0.000	0.000
79	A	110	MET	0	-0.050	-0.021	45.540	0.057	0.057	0.000	0.000	0.000	0.000
80	A	111	ASN	0	0.072	0.020	49.023	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	112	SER	0	0.011	0.005	51.789	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	113	ALA	0	-0.045	-0.009	54.916	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	114	TYR	0	-0.040	-0.012	53.394	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	115	SER	0	-0.012	-0.017	56.291	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	116	PRO	0	-0.060	-0.038	56.158	0.066	0.066	0.000	0.000	0.000	0.000
86	A	117	ILE	0	0.052	0.047	55.115	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	118	THR	0	-0.035	-0.026	57.200	0.062	0.062	0.000	0.000	0.000	0.000
88	A	119	ILE	0	0.005	0.013	55.848	0.003	0.003	0.000	0.000	0.000	0.000
89	A	120	SER	0	-0.039	-0.015	59.246	0.014	0.014	0.000	0.000	0.000	0.000
90	A	121	SER	0	-0.033	-0.031	61.979	0.048	0.048	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.979	-0.988	64.108	4.897	4.897	0.000	0.000	0.000	0.000
92	A	123	ASP	-1	-0.853	-0.900	60.188	5.201	5.201	0.000	0.000	0.000	0.000
93	A	124	THR	0	-0.076	-0.039	57.682	0.038	0.038	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.032	-0.017	52.340	0.060	0.060	0.000	0.000	0.000	0.000
95	A	126	ASP	-1	-0.904	-0.955	51.638	6.168	6.168	0.000	0.000	0.000	0.000
96	A	127	VAL	0	-0.033	-0.011	46.258	0.071	0.071	0.000	0.000	0.000	0.000
97	A	128	PHE	0	0.023	-0.004	45.199	0.046	0.046	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.012	-0.008	42.046	0.185	0.185	0.000	0.000	0.000	0.000
99	A	130	VAL	0	-0.022	0.000	39.973	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	131	VAL	0	-0.032	-0.011	38.532	0.222	0.222	0.000	0.000	0.000	0.000
101	A	132	ILE	0	-0.012	-0.004	32.978	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	133	HIS	0	-0.025	-0.011	30.760	0.071	0.071	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.014	0.005	34.691	-0.190	-0.190	0.000	0.000	0.000	0.000
104	A	135	VAL	0	-0.031	-0.016	31.425	0.281	0.281	0.000	0.000	0.000	0.000
105	A	136	LYS	1	0.882	0.945	33.761	-8.331	-8.331	0.000	0.000	0.000	0.000
106	A	137	ALA	0	-0.015	-0.006	33.279	0.315	0.315	0.000	0.000	0.000	0.000
107	A	138	MET	0	-0.031	-0.032	32.278	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	139	ARG	0	0.020	0.030	31.233	1.299	1.299	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:ASP )