FMO DATABASE

FMODB ID: 3QKML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-879703.396453
FMO2-HF: Nuclear repulsion	836167.029354
FMO2-HF: Total energy	-43536.3671
FMO2-MP2: Total energy	-43664.20815

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.
-2.771	0.883	0.203	-1.616	-2.241	0.006

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 : -0.013 / 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	-0.875	-0.940	3.178	-4.278	-0.867	0.205	-1.593	-2.022	0.006
4	A	6	ASP	-1	-0.924	-0.963	4.702	1.923	2.054	-0.001	-0.013	-0.117	0.000
5	A	7	VAL	0	-0.082	-0.039	5.340	-0.483	-0.483	0.000	0.000	0.000	0.000
6	A	8	GLY	0	-0.026	-0.006	7.354	-0.384	-0.384	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.001	-0.007	7.624	0.156	0.156	0.000	0.000	0.000	0.000
8	A	10	PRO	0	0.006	0.013	8.349	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.043	-0.008	10.818	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.812	-0.889	14.618	0.111	0.111	0.000	0.000	0.000	0.000
11	A	13	HIS	0	-0.077	-0.057	16.612	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.012	0.002	15.991	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	TRP	0	-0.004	-0.003	20.033	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.003	0.009	23.790	0.002	0.002	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.107	-0.053	25.481	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.010	-0.027	27.463	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.833	-0.899	27.016	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.053	0.044	23.791	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.044	-0.011	22.868	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.003	-0.032	20.609	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.916	0.950	22.102	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.688	-0.814	17.829	0.129	0.129	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.777	-0.894	17.091	0.171	0.171	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.096	-0.038	16.769	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.108	-0.055	21.956	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.866	0.935	15.078	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.013	-0.030	21.341	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	TRP	0	-0.049	-0.040	12.520	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.016	-0.006	19.046	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.000	-0.010	18.666	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.024	-0.005	18.832	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.023	0.011	19.509	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.885	-0.929	17.032	-0.253	-0.253	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.913	-0.958	20.063	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.839	-0.890	18.318	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.032	-0.031	22.255	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.022	-0.021	22.645	0.008	0.008	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.025	0.007	16.943	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.063	0.049	20.508	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.832	0.890	14.180	0.318	0.318	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.017	0.014	16.549	0.024	0.024	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.768	0.871	13.595	0.225	0.225	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.000	-0.011	14.225	0.037	0.037	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.014	-0.017	13.826	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.047	-0.015	14.967	0.032	0.032	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.013	0.009	16.760	0.007	0.007	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.007	0.009	19.911	0.008	0.008	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.002	0.001	23.190	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.023	-0.014	25.854	0.007	0.007	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.004	0.004	26.643	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.027	0.014	30.349	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.931	-0.964	33.339	0.007	0.007	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.040	-0.006	32.066	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.002	-0.009	31.851	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.928	0.956	33.631	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.109	0.028	33.234	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.026	-0.014	34.271	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	HIS	0	-0.012	-0.012	34.700	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.001	-0.001	29.409	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.046	-0.009	30.676	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.013	-0.011	32.212	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.055	-0.030	27.358	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	GLN	0	-0.019	-0.022	25.413	0.000	0.000	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.026	-0.008	21.497	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.018	0.018	21.461	0.008	0.008	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.002	-0.006	24.415	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.036	-0.023	22.246	0.009	0.009	0.000	0.000	0.000	0.000
68	A	70	TRP	0	0.032	0.017	17.673	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	71	GLN	0	0.006	-0.003	18.993	0.006	0.006	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.011	-0.005	11.764	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.029	-0.022	15.004	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	PRO	0	0.022	0.002	14.119	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.954	-0.984	11.837	0.045	0.045	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.916	-0.959	7.068	0.135	0.135	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.910	0.951	10.252	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	78	TYR	0	-0.001	-0.019	12.201	0.030	0.030	0.000	0.000	0.000	0.000
77	A	79	MET	0	-0.016	0.008	15.976	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.763	-0.880	19.641	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.009	-0.005	22.055	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	ASN	0	-0.122	-0.077	25.178	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.007	-0.004	24.310	0.001	0.001	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.979	1.014	22.486	0.049	0.049	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.023	0.005	17.871	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	TRP	0	-0.038	-0.034	16.022	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	87	GLN	0	-0.001	0.001	9.952	0.059	0.059	0.000	0.000	0.000	0.000
86	A	88	ILE	0	0.029	0.018	7.555	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.071	-0.050	8.592	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	90	HIS	0	-0.037	-0.036	5.776	-0.408	-0.408	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.018	-0.024	4.853	0.477	0.477	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.016	0.018	4.613	0.097	0.209	-0.001	-0.010	-0.102	0.000
91	A	93	MET	0	0.007	0.029	6.463	0.072	0.072	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.002	-0.005	9.582	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.888	0.923	11.974	0.304	0.304	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.012	0.008	13.824	0.018	0.018	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.012	0.013	14.304	0.045	0.045	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.064	0.041	10.043	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.809	-0.895	10.035	-0.395	-0.395	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.025	0.020	9.150	-0.072	-0.072	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.014	0.005	9.903	0.048	0.048	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.007	0.006	11.168	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.859	0.941	13.775	0.255	0.255	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.019	0.014	15.860	0.011	0.011	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.057	-0.029	15.471	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.060	-0.029	19.362	0.011	0.011	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.934	-0.973	22.297	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.985	-0.983	22.776	-0.043	-0.043	0.000	0.000	0.000	0.000

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