FMO DATABASE

FMODB ID: J34V9

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	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-879265.262566
FMO2-HF: Nuclear repulsion	835729.285447
FMO2-HF: Total energy	-43535.977119
FMO2-MP2: Total energy	-43663.83601

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.
-2.628	0.941	0.167	-1.55	-2.185	0.004

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 : -0.008 / q_NPA : -0.020

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	-0.914	-0.957	3.103	-4.651	-1.321	0.169	-1.530	-1.969	0.004
4	A	6	ASP	-1	-0.932	-0.965	4.589	2.002	2.131	-0.001	-0.012	-0.116	0.000
5	A	7	VAL	0	-0.072	-0.038	5.332	-0.456	-0.456	0.000	0.000	0.000	0.000
6	A	8	GLY	0	-0.026	-0.007	7.350	-0.356	-0.356	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.001	-0.009	7.697	0.188	0.188	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.001	0.011	8.284	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.053	-0.012	10.854	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.796	-0.894	14.652	0.150	0.150	0.000	0.000	0.000	0.000
11	A	13	HIS	0	-0.085	-0.052	16.654	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.014	0.002	15.810	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	TRP	0	-0.003	-0.003	20.036	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.007	0.010	23.790	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.098	-0.043	25.465	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	GLN	0	0.005	-0.024	27.487	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.850	-0.914	27.047	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.058	0.048	23.829	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.044	-0.009	22.895	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.003	-0.043	20.596	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.910	0.947	22.114	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.700	-0.824	17.971	0.135	0.135	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.779	-0.895	17.320	0.195	0.195	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.087	-0.041	16.858	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.094	-0.050	22.001	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.870	0.947	15.382	-0.213	-0.213	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.006	-0.022	21.337	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.044	-0.025	12.655	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.015	-0.005	19.047	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.000	-0.015	18.687	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.026	-0.002	18.796	0.011	0.011	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.020	0.003	19.561	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.898	-0.948	17.134	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.934	-0.976	20.081	-0.125	-0.125	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.937	-0.963	18.968	-0.249	-0.249	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.041	-0.031	22.268	0.015	0.015	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.017	-0.023	22.660	0.008	0.008	0.000	0.000	0.000	0.000
38	A	40	PHE	0	-0.005	-0.002	17.297	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.068	0.050	20.513	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.884	0.925	14.222	0.346	0.346	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.028	0.019	16.585	0.023	0.023	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.823	0.925	13.874	0.246	0.246	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.007	-0.008	14.265	0.038	0.038	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.037	-0.035	13.846	0.018	0.018	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.059	-0.024	14.957	0.034	0.034	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.014	0.010	16.746	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.012	0.001	19.889	0.012	0.012	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.003	0.002	23.164	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.030	-0.014	25.839	0.008	0.008	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.011	-0.003	26.720	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.024	0.016	30.346	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.924	-0.961	33.346	0.007	0.007	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.040	-0.005	32.043	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.001	-0.008	31.864	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.923	0.955	33.611	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.105	0.026	33.202	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.027	-0.014	34.237	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	HIS	0	-0.003	-0.007	34.493	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.001	-0.003	29.331	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.054	-0.015	30.631	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.041	-0.023	32.161	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.031	-0.012	27.399	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.010	-0.008	25.399	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.017	0.000	21.350	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.027	0.012	21.404	0.008	0.008	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.011	-0.003	24.382	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.037	-0.024	22.020	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.033	0.023	17.647	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.006	-0.011	19.051	0.012	0.012	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.001	-0.001	11.768	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.038	-0.022	15.019	0.004	0.004	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.013	-0.004	14.140	0.014	0.014	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.964	-0.995	11.954	0.108	0.108	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.907	-0.954	6.990	0.306	0.306	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.930	0.966	10.258	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	78	TYR	0	0.006	-0.011	12.116	0.034	0.034	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.016	0.010	15.963	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.775	-0.883	19.629	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.018	-0.011	22.035	0.004	0.004	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.088	-0.047	25.204	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.004	-0.005	24.320	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.962	0.998	22.491	0.041	0.041	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.029	0.008	17.796	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.034	-0.026	15.919	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.022	-0.009	9.861	0.059	0.059	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.034	0.020	7.421	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.030	-0.022	8.526	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.026	-0.026	5.717	-0.421	-0.421	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.013	-0.027	4.909	0.509	0.509	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.033	0.024	4.607	0.022	0.132	-0.001	-0.008	-0.100	0.000
91	A	93	MET	0	-0.002	0.024	6.435	0.172	0.172	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.024	0.005	9.527	-0.134	-0.134	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.875	0.920	11.933	0.372	0.372	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.012	0.009	13.759	0.026	0.026	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.006	0.015	14.264	0.052	0.052	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.055	0.051	10.124	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.817	-0.915	10.025	-0.454	-0.454	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.024	0.017	9.166	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.013	0.008	9.961	0.045	0.045	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.007	0.006	11.093	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.878	0.947	13.703	0.257	0.257	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.011	0.014	15.779	0.017	0.017	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.062	-0.033	15.387	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.059	-0.025	19.398	0.010	0.010	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.953	-0.983	22.337	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.973	-0.976	23.001	-0.028	-0.028	0.000	0.000	0.000	0.000

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