FMO DATABASE

FMODB ID: 7JL7K

Calculation Name: 1A1X-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A1X

Chain ID: A

ChEMBL ID:

UniProt ID: P56278

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-883988.187805
FMO2-HF: Nuclear repulsion	840301.28926
FMO2-HF: Total energy	-43686.898545
FMO2-MP2: Total energy	-43815.196126

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
2.082	4.826	0.503	-1.312	-1.936	-0.005

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.017

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	A	4	GLY	0	-0.028	-0.005	3.847	0.908	1.692	-0.010	-0.336	-0.439	0.000
4	A	5	GLU	-1	-0.926	-0.963	2.851	0.762	1.137	0.170	-0.190	-0.356	0.000
5	A	6	ASP	-1	-0.933	-0.965	4.861	-0.276	-0.341	-0.001	-0.003	0.070	0.000
6	A	7	VAL	0	-0.072	-0.039	3.203	-0.343	-0.151	0.032	-0.067	-0.156	0.000
7	A	8	GLY	0	-0.025	-0.007	5.126	-0.132	-0.132	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.001	-0.008	5.207	0.560	0.560	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.001	0.011	5.691	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.054	-0.013	8.278	-0.145	-0.145	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.795	-0.893	12.060	0.194	0.194	0.000	0.000	0.000	0.000
12	A	13	HIS	0	-0.083	-0.050	14.047	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.015	0.001	13.449	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	TRP	0	-0.002	-0.002	17.555	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.006	0.010	21.329	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.100	-0.044	23.154	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.003	-0.026	25.267	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.850	-0.914	24.865	0.131	0.131	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.058	0.048	21.769	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.046	-0.011	20.861	0.022	0.022	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.001	-0.041	18.377	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.907	0.945	19.769	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.699	-0.823	15.595	0.328	0.328	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.779	-0.894	14.765	0.286	0.286	0.000	0.000	0.000	0.000
25	A	26	TYR	0	-0.089	-0.042	14.354	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.095	-0.051	19.533	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.868	0.946	12.860	-0.411	-0.411	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.006	-0.022	19.067	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	TRP	0	-0.043	-0.024	10.562	0.039	0.039	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.016	-0.006	17.151	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.002	-0.014	16.823	0.036	0.036	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.029	-0.003	17.248	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.022	0.004	17.874	0.020	0.020	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.901	-0.950	16.057	0.188	0.188	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.934	-0.976	18.975	0.075	0.075	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.940	-0.964	18.950	0.066	0.066	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.035	-0.029	21.973	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.023	-0.027	22.975	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.001	0.002	17.086	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.068	0.049	18.932	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.885	0.926	13.488	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.028	0.020	14.891	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.821	0.924	12.466	-0.212	-0.212	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.009	-0.007	12.414	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.039	-0.036	11.960	0.073	0.073	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.060	-0.024	13.239	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.013	0.009	14.958	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	GLN	0	-0.013	0.001	18.297	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.003	0.002	21.499	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.032	-0.015	24.105	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.012	-0.002	24.596	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.023	0.015	28.328	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.926	-0.962	31.197	0.078	0.078	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.039	-0.005	29.769	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.001	-0.008	29.696	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.921	0.953	31.330	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.106	0.026	30.968	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.029	-0.015	32.035	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.011	-0.011	32.384	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.003	-0.001	27.234	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.052	-0.013	28.644	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.035	-0.021	30.286	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.031	-0.012	25.379	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.008	-0.007	23.663	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.016	0.001	19.431	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.022	0.014	19.362	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.015	-0.004	22.236	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.039	-0.026	19.606	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.034	0.024	15.301	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.009	-0.012	16.543	0.003	0.003	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.003	-0.003	9.342	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.032	-0.019	12.778	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.009	-0.006	12.105	0.010	0.010	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.962	-0.993	10.902	-0.150	-0.150	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.910	-0.956	5.380	0.377	0.377	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.935	0.968	8.489	0.021	0.021	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.001	-0.015	9.795	0.043	0.043	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.006	0.016	13.823	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.779	-0.887	17.526	0.123	0.123	0.000	0.000	0.000	0.000
80	A	81	ASN	0	0.013	-0.014	19.876	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.093	-0.050	23.134	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.010	-0.003	22.315	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.977	1.006	20.874	-0.082	-0.082	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.039	0.012	16.282	0.015	0.015	0.000	0.000	0.000	0.000
85	A	86	TRP	0	-0.039	-0.028	14.249	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.018	-0.007	9.045	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.029	0.017	5.719	0.032	0.032	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.027	-0.019	7.548	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	90	HIS	0	-0.027	-0.026	4.546	-0.307	-0.316	-0.001	-0.006	0.016	0.000
90	A	91	HIS	0	-0.013	-0.028	3.085	-0.137	0.259	0.099	-0.195	-0.300	0.000
91	A	92	LEU	0	0.029	0.019	3.033	0.796	1.867	0.214	-0.515	-0.771	-0.005
92	A	93	MET	0	-0.001	0.025	5.563	-0.248	-0.248	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.025	0.006	9.038	-0.144	-0.144	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.875	0.920	11.645	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.011	0.009	13.590	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.006	0.016	13.393	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.054	0.050	8.357	0.155	0.155	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.817	-0.915	8.603	0.311	0.311	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.024	0.017	7.071	0.335	0.335	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.014	0.007	8.104	-0.186	-0.186	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.007	0.006	9.505	0.009	0.009	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.877	0.947	12.075	-0.077	-0.077	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.012	0.013	14.533	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.065	-0.036	14.774	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	106	PRO	0	-0.075	-0.035	18.554	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.983	-1.000	21.608	0.034	0.034	0.000	0.000	0.000	0.000
107	A	108	ASP	-2	-1.911	-1.939	22.397	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )