FMO DATABASE

FMODB ID: LJQV9

Calculation Name: 1A1X-A-Xray372

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: 2023-03-13

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	OptAll
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	106
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-880212.36028
FMO2-HF: Nuclear repulsion	836675.696865
FMO2-HF: Total energy	-43536.663415
FMO2-MP2: Total energy	-43664.526228

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-3.778	0.186	0.089	-1.946	-2.106	0.002

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.022

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	5	GLU	-1	-0.843	-0.918	3.065	-5.386	-1.688	0.091	-1.927	-1.862	0.002
4	A	6	ASP	-1	-0.947	-0.966	4.643	2.669	2.823	-0.001	-0.007	-0.145	0.000
5	A	7	VAL	0	-0.072	-0.035	4.846	-0.339	-0.339	0.000	0.000	0.000	0.000
6	A	8	GLY	0	-0.006	0.001	7.390	-0.291	-0.291	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.002	-0.007	7.630	0.066	0.066	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.008	0.013	7.973	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.038	-0.006	10.653	0.041	0.041	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.812	-0.892	14.533	0.032	0.032	0.000	0.000	0.000	0.000
11	A	13	HIS	0	-0.068	-0.054	16.644	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.012	-0.005	16.067	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	TRP	0	0.004	0.005	20.036	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.001	0.008	23.877	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.053	-0.025	25.688	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.060	-0.061	27.300	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.798	-0.868	26.954	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.021	0.027	23.697	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.048	-0.021	23.113	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	TYR	0	0.021	-0.015	20.792	0.002	0.002	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.866	0.921	21.962	0.006	0.006	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.696	-0.817	17.626	0.037	0.037	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.750	-0.867	16.991	0.088	0.088	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.135	-0.066	16.482	0.019	0.019	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.098	-0.057	21.731	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.844	0.928	14.620	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.018	-0.041	20.901	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.039	-0.032	12.280	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.030	-0.011	18.983	0.008	0.008	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.002	-0.002	18.719	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.024	-0.009	19.118	0.018	0.018	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.024	0.014	19.554	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.868	-0.922	16.486	-0.291	-0.291	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.900	-0.950	19.127	-0.142	-0.142	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.815	-0.892	17.841	-0.260	-0.260	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.017	-0.024	22.226	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.062	-0.036	22.939	0.010	0.010	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.032	0.013	17.205	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.048	0.042	20.197	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.798	0.872	13.820	0.317	0.317	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.044	0.026	16.713	0.026	0.026	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.758	0.864	13.637	0.271	0.271	0.000	0.000	0.000	0.000
43	A	45	VAL	0	-0.005	-0.013	14.440	0.044	0.044	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.017	-0.024	14.018	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.022	-0.014	14.825	0.047	0.047	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.003	0.003	16.543	0.010	0.010	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.006	0.019	19.802	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.008	0.002	23.056	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.025	-0.013	25.783	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.006	0.004	26.704	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.032	0.006	30.508	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.877	-0.926	33.366	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.001	0.022	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.003	-0.009	31.507	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.864	0.920	33.414	0.018	0.018	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.084	0.021	33.452	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.007	0.000	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	HIS	0	-0.018	-0.015	34.875	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.007	0.007	29.573	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.056	-0.019	31.005	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.018	-0.009	32.672	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.037	-0.023	27.360	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.050	-0.034	24.942	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.028	-0.016	21.336	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.015	0.021	21.676	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.001	-0.013	24.641	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.042	-0.024	22.451	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.031	0.007	17.930	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.004	-0.014	18.710	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.008	0.005	11.507	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.019	-0.022	14.680	0.022	0.022	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.020	0.009	14.078	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.928	-0.962	11.469	0.020	0.020	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.898	-0.947	6.936	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.876	0.932	10.070	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.009	-0.015	12.193	0.021	0.021	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.020	0.014	16.026	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.718	-0.854	19.638	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.029	-0.017	22.123	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.106	-0.068	24.927	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.005	-0.002	24.348	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.944	0.991	22.076	0.073	0.073	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.023	0.009	17.155	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.021	-0.026	16.187	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.015	-0.017	9.910	0.043	0.043	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.019	0.008	7.555	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.073	-0.033	8.064	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.035	-0.039	5.589	-0.238	-0.238	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.014	-0.020	5.198	0.357	0.357	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.004	0.007	4.444	-0.691	-0.579	-0.001	-0.012	-0.099	0.000
91	A	93	MET	0	0.019	0.019	6.501	0.175	0.175	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.014	0.005	9.685	0.023	0.023	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.892	0.937	12.136	0.344	0.344	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.010	0.012	13.450	0.032	0.032	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.028	-0.001	14.648	0.044	0.044	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.037	0.021	9.889	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.815	-0.887	10.247	-0.424	-0.424	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.035	0.025	9.273	-0.126	-0.126	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.032	-0.008	10.092	0.078	0.078	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.018	0.017	10.989	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.856	0.934	13.685	0.275	0.275	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.020	0.012	15.407	0.008	0.008	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.055	-0.026	15.136	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.053	-0.031	18.935	0.009	0.009	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.907	-0.961	21.801	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-1.014	-0.995	22.217	-0.057	-0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)