FMO DATABASE

FMODB ID: LJ1V9

Calculation Name: 1AY9-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-723198.263763
FMO2-HF: Nuclear repulsion	682368.470466
FMO2-HF: Total energy	-40829.793297
FMO2-MP2: Total energy	-40948.874057

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.
30.375	33.344	0.006	-1.409	-1.566	0.006

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 : -0.938 / q_NPA : -0.976

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	3.784	4.925	7.894	0.006	-1.409	-1.566	0.006
4	A	35	GLU	-1	-0.868	-0.940	5.817	20.232	20.232	0.000	0.000	0.000	0.000
5	A	36	GLN	0	-0.027	-0.008	9.046	-2.177	-2.177	0.000	0.000	0.000	0.000
6	A	37	ARG	1	0.876	0.931	11.960	-22.961	-22.961	0.000	0.000	0.000	0.000
7	A	38	ILE	0	0.014	0.012	14.313	-0.482	-0.482	0.000	0.000	0.000	0.000
8	A	39	ASP	-1	-0.782	-0.896	17.881	14.221	14.221	0.000	0.000	0.000	0.000
9	A	40	LEU	0	0.006	-0.016	20.462	-0.232	-0.232	0.000	0.000	0.000	0.000
10	A	41	ASN	0	-0.044	-0.019	23.725	-0.938	-0.938	0.000	0.000	0.000	0.000
11	A	42	GLN	0	-0.032	-0.011	19.107	-0.141	-0.141	0.000	0.000	0.000	0.000
12	A	43	LEU	0	-0.040	-0.008	22.444	-0.200	-0.200	0.000	0.000	0.000	0.000
13	A	44	LEU	0	-0.025	-0.014	24.533	-0.364	-0.364	0.000	0.000	0.000	0.000
14	A	45	ILE	0	0.007	0.015	27.756	-0.483	-0.483	0.000	0.000	0.000	0.000
15	A	46	GLN	0	0.005	0.013	28.589	0.003	0.003	0.000	0.000	0.000	0.000
16	A	47	HIS	1	0.819	0.880	30.669	-9.086	-9.086	0.000	0.000	0.000	0.000
17	A	48	PRO	0	0.051	0.022	29.120	-0.298	-0.298	0.000	0.000	0.000	0.000
18	A	49	SER	0	-0.027	-0.012	31.778	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	50	ALA	0	0.001	0.008	34.696	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	51	THR	0	-0.010	-0.003	33.036	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	52	TYR	0	-0.036	-0.024	35.425	0.081	0.081	0.000	0.000	0.000	0.000
22	A	53	PHE	0	-0.025	-0.015	34.896	0.071	0.071	0.000	0.000	0.000	0.000
23	A	54	VAL	0	0.028	0.020	37.249	-0.149	-0.149	0.000	0.000	0.000	0.000
24	A	55	LYS	1	0.900	0.963	39.302	-7.800	-7.800	0.000	0.000	0.000	0.000
25	A	56	ALA	0	0.012	0.010	41.307	-0.186	-0.186	0.000	0.000	0.000	0.000
26	A	57	SER	0	-0.017	-0.018	43.399	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	58	GLY	0	0.007	0.008	46.798	-0.085	-0.085	0.000	0.000	0.000	0.000
28	A	59	ASP	-1	-0.833	-0.918	47.355	6.441	6.441	0.000	0.000	0.000	0.000
29	A	60	SER	0	-0.005	0.011	48.982	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.019	0.003	45.769	-0.115	-0.115	0.000	0.000	0.000	0.000
31	A	62	ILE	0	0.037	0.023	45.334	0.173	0.173	0.000	0.000	0.000	0.000
32	A	63	ASP	-1	-0.897	-0.942	45.020	6.651	6.651	0.000	0.000	0.000	0.000
33	A	64	GLY	0	-0.052	-0.040	44.426	0.086	0.086	0.000	0.000	0.000	0.000
34	A	65	GLY	0	-0.037	-0.009	40.914	0.207	0.207	0.000	0.000	0.000	0.000
35	A	66	ILE	0	-0.039	-0.009	40.469	0.214	0.214	0.000	0.000	0.000	0.000
36	A	67	SER	0	-0.005	-0.019	41.598	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	68	ASP	-1	-0.852	-0.921	42.548	7.066	7.066	0.000	0.000	0.000	0.000
38	A	69	GLY	0	-0.007	-0.003	41.672	0.095	0.095	0.000	0.000	0.000	0.000
39	A	70	ASP	-1	-0.799	-0.878	38.220	8.382	8.382	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.055	-0.031	33.771	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	72	LEU	0	0.009	0.010	36.579	0.143	0.143	0.000	0.000	0.000	0.000
42	A	73	ILE	0	0.011	0.005	31.468	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	74	VAL	0	-0.008	-0.012	35.746	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	75	ASP	-1	-0.732	-0.844	35.872	9.036	9.036	0.000	0.000	0.000	0.000
45	A	76	SER	0	-0.012	-0.025	37.854	-0.229	-0.229	0.000	0.000	0.000	0.000
46	A	77	ALA	0	-0.045	-0.018	37.604	-0.162	-0.162	0.000	0.000	0.000	0.000
47	A	78	ILE	0	-0.071	-0.030	37.346	0.044	0.044	0.000	0.000	0.000	0.000
48	A	79	THR	0	-0.009	-0.013	40.441	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.017	0.019	43.632	0.057	0.057	0.000	0.000	0.000	0.000
50	A	81	SER	0	-0.039	-0.015	44.352	-0.197	-0.197	0.000	0.000	0.000	0.000
51	A	82	HIS	0	-0.042	-0.032	46.349	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	83	GLY	0	-0.061	-0.038	46.234	0.091	0.091	0.000	0.000	0.000	0.000
53	A	84	ASP	-1	-0.760	-0.869	42.569	7.593	7.593	0.000	0.000	0.000	0.000
54	A	85	ILE	0	-0.024	-0.021	42.496	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	86	VAL	0	-0.009	-0.010	43.209	0.174	0.174	0.000	0.000	0.000	0.000
56	A	87	ILE	0	0.009	0.011	42.486	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	88	ALA	0	0.002	-0.016	45.940	0.018	0.018	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.015	-0.017	49.514	0.009	0.009	0.000	0.000	0.000	0.000
59	A	90	VAL	0	0.000	-0.007	52.596	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	91	ASP	-1	-0.774	-0.878	55.935	5.365	5.365	0.000	0.000	0.000	0.000
61	A	92	GLY	0	-0.053	-0.021	56.148	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	93	GLU	-1	-0.954	-0.961	54.800	5.636	5.636	0.000	0.000	0.000	0.000
63	A	94	PHE	0	-0.035	-0.023	48.909	0.047	0.047	0.000	0.000	0.000	0.000
64	A	95	THR	0	-0.050	-0.022	49.915	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	96	VAL	0	0.018	0.023	44.109	0.086	0.086	0.000	0.000	0.000	0.000
66	A	97	LYS	1	0.870	0.915	47.176	-6.493	-6.493	0.000	0.000	0.000	0.000
67	A	98	LYS	1	0.924	0.980	46.869	-6.522	-6.522	0.000	0.000	0.000	0.000
68	A	99	LEU	0	0.025	0.027	47.964	-0.182	-0.182	0.000	0.000	0.000	0.000
69	A	100	GLN	0	-0.011	-0.002	49.610	0.194	0.194	0.000	0.000	0.000	0.000
70	A	101	LEU	0	0.049	0.025	49.998	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	102	ARG	1	0.937	0.989	49.806	-6.303	-6.303	0.000	0.000	0.000	0.000
72	A	103	PRO	0	-0.019	-0.038	54.903	0.099	0.099	0.000	0.000	0.000	0.000
73	A	104	THR	0	0.026	0.000	57.820	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	105	VAL	0	0.023	0.011	54.603	0.090	0.090	0.000	0.000	0.000	0.000
75	A	106	GLN	0	-0.013	-0.008	54.950	-0.137	-0.137	0.000	0.000	0.000	0.000
76	A	107	LEU	0	0.024	0.029	50.962	0.150	0.150	0.000	0.000	0.000	0.000
77	A	108	ILE	0	-0.043	-0.024	51.487	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	109	PRO	0	0.022	-0.001	50.801	0.170	0.170	0.000	0.000	0.000	0.000
79	A	110	MET	0	-0.050	-0.029	45.573	0.062	0.062	0.000	0.000	0.000	0.000
80	A	111	ASN	0	0.067	0.024	49.168	0.001	0.001	0.000	0.000	0.000	0.000
81	A	112	SER	0	-0.020	-0.009	51.929	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	113	ALA	0	-0.010	0.009	55.058	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	114	TYR	0	-0.075	-0.051	52.762	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	115	SER	0	0.000	-0.011	56.447	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	116	PRO	0	-0.067	-0.043	56.352	0.063	0.063	0.000	0.000	0.000	0.000
86	A	117	ILE	0	0.037	0.037	55.126	-0.085	-0.085	0.000	0.000	0.000	0.000
87	A	118	THR	0	-0.030	-0.025	57.424	0.065	0.065	0.000	0.000	0.000	0.000
88	A	119	ILE	0	-0.013	0.000	56.020	0.008	0.008	0.000	0.000	0.000	0.000
89	A	120	SER	0	-0.044	-0.032	59.493	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	121	SER	0	-0.078	-0.064	62.241	0.043	0.043	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.959	-0.961	64.333	4.871	4.871	0.000	0.000	0.000	0.000
92	A	123	ASP	-1	-0.828	-0.882	60.556	5.186	5.186	0.000	0.000	0.000	0.000
93	A	124	THR	0	-0.100	-0.065	58.149	0.043	0.043	0.000	0.000	0.000	0.000
94	A	125	LEU	0	-0.024	-0.017	52.327	0.061	0.061	0.000	0.000	0.000	0.000
95	A	126	ASP	-1	-0.909	-0.953	51.509	6.258	6.258	0.000	0.000	0.000	0.000
96	A	127	VAL	0	-0.020	-0.008	46.509	0.072	0.072	0.000	0.000	0.000	0.000
97	A	128	PHE	0	0.034	0.007	45.442	0.059	0.059	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.005	-0.005	42.316	0.188	0.188	0.000	0.000	0.000	0.000
99	A	130	VAL	0	-0.012	0.005	39.995	-0.161	-0.161	0.000	0.000	0.000	0.000
100	A	131	VAL	0	-0.028	-0.014	38.721	0.221	0.221	0.000	0.000	0.000	0.000
101	A	132	ILE	0	-0.024	-0.009	33.172	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	133	HIS	0	-0.017	-0.016	30.997	0.107	0.107	0.000	0.000	0.000	0.000
103	A	134	VAL	0	0.014	0.007	34.896	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	135	VAL	0	-0.034	-0.017	31.304	0.274	0.274	0.000	0.000	0.000	0.000
105	A	136	LYS	1	0.822	0.889	33.913	-8.323	-8.323	0.000	0.000	0.000	0.000
106	A	137	ALA	0	-0.018	-0.004	33.365	0.319	0.319	0.000	0.000	0.000	0.000
107	A	138	MET	0	0.018	-0.009	32.360	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	139	ARG	1	0.956	0.994	30.590	-8.588	-8.588	0.000	0.000	0.000	0.000

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