FMO DATABASE

FMODB ID: 59KZZ

Calculation Name: 1AX8-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AX8

Chain ID: A

ChEMBL ID:

UniProt ID: P41159

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	132
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1123358.83807
FMO2-HF: Nuclear repulsion	1072484.943981
FMO2-HF: Total energy	-50873.894089
FMO2-MP2: Total energy	-51021.528695

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.
-0.921	0.629	-0.006	-0.693	-0.85	-0.002

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 : -0.011 / q_NPA : -0.018

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	4	GLN	0	-0.005	0.005	3.814	0.338	1.675	-0.007	-0.648	-0.682	-0.002
4	A	5	LYS	1	0.962	0.973	4.326	-0.368	-0.247	0.000	-0.016	-0.105	0.000
5	A	6	VAL	0	0.082	0.073	4.181	-0.037	0.055	0.001	-0.029	-0.063	0.000
6	A	7	GLN	0	0.026	0.016	6.597	0.243	0.243	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.905	-0.953	8.627	0.025	0.025	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.904	-0.961	9.110	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.025	-0.026	10.407	0.039	0.039	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.832	0.897	12.655	0.310	0.310	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.061	-0.037	13.676	0.049	0.049	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.030	0.030	14.989	0.027	0.027	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.046	0.017	16.748	0.022	0.022	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.916	0.959	16.927	0.144	0.144	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.032	-0.004	19.196	0.020	0.020	0.000	0.000	0.000	0.000
16	A	17	ILE	0	0.021	0.004	19.859	0.013	0.013	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.007	0.004	22.916	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.049	-0.032	24.276	0.010	0.010	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.857	0.924	22.771	0.079	0.079	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.016	-0.014	26.478	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.008	0.009	28.518	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.944	-0.978	29.924	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.128	-0.038	30.853	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	NME	0	-0.028	-0.007	33.652	0.003	0.003	0.000	0.000	0.000	0.000
25	A	38	ACE	0	0.007	-0.011	40.199	0.001	0.001	0.000	0.000	0.000	0.000
26	A	39	LEU	0	-0.029	-0.031	35.909	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	40	ASP	-1	-0.900	-0.936	34.445	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	41	PHE	0	-0.038	-0.027	33.051	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	42	ILE	0	-0.058	-0.003	33.198	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	43	PRO	0	0.017	0.012	31.803	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	44	GLY	0	0.070	0.035	28.831	0.003	0.003	0.000	0.000	0.000	0.000
32	A	45	LEU	0	-0.047	-0.046	29.301	0.003	0.003	0.000	0.000	0.000	0.000
33	A	46	HIS	0	-0.034	-0.024	26.748	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	47	PRO	0	0.041	0.054	24.644	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.078	-0.043	24.437	0.001	0.001	0.000	0.000	0.000	0.000
36	A	49	LEU	0	0.078	0.016	21.293	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	50	THR	0	-0.079	-0.016	18.846	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	51	LEU	0	0.055	0.009	12.621	0.008	0.008	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.048	0.015	17.039	0.022	0.022	0.000	0.000	0.000	0.000
40	A	53	LYS	1	0.883	0.959	19.879	0.193	0.193	0.000	0.000	0.000	0.000
41	A	54	MET	0	-0.022	0.016	17.683	0.004	0.004	0.000	0.000	0.000	0.000
42	A	55	ASP	-1	-0.731	-0.852	18.398	-0.230	-0.230	0.000	0.000	0.000	0.000
43	A	56	GLN	0	-0.003	-0.010	20.245	0.023	0.023	0.000	0.000	0.000	0.000
44	A	57	THR	0	-0.019	-0.008	23.469	0.021	0.021	0.000	0.000	0.000	0.000
45	A	58	LEU	0	-0.024	-0.020	19.118	0.016	0.016	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.038	0.024	23.340	0.014	0.014	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.009	0.005	24.963	0.014	0.014	0.000	0.000	0.000	0.000
48	A	61	TYR	0	0.032	-0.015	25.522	0.014	0.014	0.000	0.000	0.000	0.000
49	A	62	GLN	0	-0.005	0.002	22.644	0.003	0.003	0.000	0.000	0.000	0.000
50	A	63	GLN	0	-0.009	0.005	27.253	0.005	0.005	0.000	0.000	0.000	0.000
51	A	64	ILE	0	0.010	0.010	30.479	0.007	0.007	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.002	-0.009	27.365	0.007	0.007	0.000	0.000	0.000	0.000
53	A	66	THR	0	-0.034	-0.018	29.757	0.006	0.006	0.000	0.000	0.000	0.000
54	A	67	SER	0	-0.093	-0.045	32.110	0.006	0.006	0.000	0.000	0.000	0.000
55	A	68	MET	0	-0.020	0.011	33.746	0.003	0.003	0.000	0.000	0.000	0.000
56	A	69	PRO	0	-0.008	0.006	33.687	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	70	SER	0	0.055	0.008	33.734	0.004	0.004	0.000	0.000	0.000	0.000
58	A	71	ARG	1	0.980	0.979	32.629	0.031	0.031	0.000	0.000	0.000	0.000
59	A	72	ASN	0	0.014	-0.001	30.394	0.002	0.002	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.071	0.063	29.160	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	74	ILE	0	0.016	0.013	28.752	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.036	-0.005	26.047	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	76	ILE	0	0.028	-0.004	25.092	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	77	SER	0	0.006	-0.008	24.171	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	78	ASN	0	-0.012	0.005	22.258	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	79	ASP	-1	-0.863	-0.934	20.380	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	80	LEU	0	-0.036	-0.036	19.455	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	81	GLU	-1	-0.856	-0.927	19.851	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	82	ASN	0	0.005	0.011	16.268	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	83	LEU	0	-0.035	-0.028	15.101	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.872	0.913	15.408	0.141	0.141	0.000	0.000	0.000	0.000
72	A	85	ASP	-1	-0.860	-0.911	13.692	-0.277	-0.277	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.067	-0.037	9.841	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	87	LEU	0	-0.006	-0.006	10.908	-0.165	-0.165	0.000	0.000	0.000	0.000
75	A	88	HIS	0	0.010	-0.010	12.683	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	89	VAL	0	-0.036	-0.012	7.218	-0.070	-0.070	0.000	0.000	0.000	0.000
77	A	90	LEU	0	-0.013	-0.010	7.771	-0.349	-0.349	0.000	0.000	0.000	0.000
78	A	91	ALA	0	0.048	0.019	8.967	-0.130	-0.130	0.000	0.000	0.000	0.000
79	A	92	PHE	0	-0.018	0.009	7.483	0.032	0.032	0.000	0.000	0.000	0.000
80	A	93	SER	0	-0.052	-0.024	4.829	-0.146	-0.146	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.852	0.921	6.697	0.773	0.773	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.061	-0.026	9.731	0.226	0.226	0.000	0.000	0.000	0.000
83	A	146	CYS	-1	-0.905	-0.942	11.577	-0.286	-0.286	0.000	0.000	0.000	0.000
84	A	97	HIS	0	-0.018	-0.016	14.196	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	98	LEU	0	0.011	0.011	14.980	0.005	0.005	0.000	0.000	0.000	0.000
86	A	99	PRO	0	-0.047	-0.025	18.226	0.013	0.013	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.921	-0.948	21.546	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.050	-0.023	23.426	0.007	0.007	0.000	0.000	0.000	0.000
89	A	102	SER	0	-0.002	-0.003	24.980	0.012	0.012	0.000	0.000	0.000	0.000
90	A	103	GLY	0	0.004	0.004	28.649	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.086	-0.041	30.703	0.005	0.005	0.000	0.000	0.000	0.000
92	A	105	GLU	-1	-0.920	-0.965	33.902	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	106	THR	0	-0.006	-0.011	36.567	0.002	0.002	0.000	0.000	0.000	0.000
94	A	107	LEU	0	0.002	-0.013	34.271	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	108	ASP	-1	-0.869	-0.932	37.612	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	109	SER	0	-0.044	-0.020	38.066	0.001	0.001	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.047	-0.030	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	111	GLY	0	0.067	0.042	37.726	0.000	0.000	0.000	0.000	0.000	0.000
99	A	112	GLY	0	0.013	0.002	40.861	0.000	0.000	0.000	0.000	0.000	0.000
100	A	113	VAL	0	-0.046	-0.018	35.530	0.000	0.000	0.000	0.000	0.000	0.000
101	A	114	LEU	0	0.019	0.002	34.253	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	115	GLU	-1	-0.892	-0.932	38.165	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	116	ALA	0	-0.012	-0.014	41.279	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.030	-0.005	43.147	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	GLY	0	-0.039	-0.030	45.422	0.000	0.000	0.000	0.000	0.000	0.000
106	A	119	TYR	0	-0.022	-0.010	40.565	0.000	0.000	0.000	0.000	0.000	0.000
107	A	120	SER	0	0.031	0.035	39.635	0.000	0.000	0.000	0.000	0.000	0.000
108	A	121	THR	0	0.102	0.041	38.534	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	122	GLU	-1	-0.907	-0.969	35.970	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	123	VAL	0	-0.005	-0.003	34.919	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	124	VAL	0	0.017	0.033	35.120	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.001	-0.009	32.702	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	126	LEU	0	0.004	-0.013	29.673	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	127	SER	0	0.019	-0.005	30.183	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	128	ARG	1	0.785	0.882	30.924	0.072	0.072	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.017	0.008	24.502	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	130	GLN	0	-0.010	-0.019	25.958	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	131	GLY	0	0.068	0.048	26.186	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	132	SER	0	0.011	-0.016	24.785	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	133	LEU	0	-0.028	-0.001	20.845	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	134	GLN	0	-0.014	-0.022	21.474	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	135	ASP	-1	-0.880	-0.941	23.032	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	136	MET	0	-0.042	-0.025	18.508	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.043	-0.021	17.641	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	138	TRP	0	-0.035	-0.021	17.964	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	139	GLN	0	0.043	0.029	19.143	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	140	LEU	0	0.003	-0.009	13.966	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	141	ASP	-1	-0.865	-0.909	14.043	-0.311	-0.311	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.095	-0.042	15.760	0.019	0.019	0.000	0.000	0.000	0.000
130	A	143	SER	0	-0.078	-0.033	12.441	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	144	PRO	0	-0.013	0.013	14.098	0.024	0.024	0.000	0.000	0.000	0.000
132	A	145	GLY	0	0.009	-0.003	15.066	-0.048	-0.048	0.000	0.000	0.000	0.000

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