FMO DATABASE

FMODB ID: GN871

Calculation Name: 1AX8-A-Xray372

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: 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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1110928.057779
FMO2-HF: Nuclear repulsion	1060375.504547
FMO2-HF: Total energy	-50552.553232
FMO2-MP2: Total energy	-50699.09619

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:ILE)

Summations of interaction energy for fragment #1(A:3:ILE)

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.
-15.978	-6.708	4.694	-4.639	-9.323	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.007

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	5	LYS	1	0.881	0.921	3.590	-5.787	-3.187	0.008	-1.193	-1.415	0.006
4	A	6	VAL	0	0.083	0.066	2.492	-2.422	-1.185	1.384	-0.846	-1.775	0.000
5	A	7	GLN	0	0.028	0.021	2.794	-3.401	-1.538	0.416	-0.995	-1.284	-0.010
6	A	8	ASP	-1	-0.829	-0.900	5.782	1.181	1.181	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.898	-0.951	7.575	1.140	1.140	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.039	-0.031	7.328	-0.202	-0.202	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.820	0.889	9.787	0.227	0.227	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.072	-0.051	11.687	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.038	0.039	12.838	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.035	0.011	12.446	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.906	0.960	14.680	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.025	-0.003	17.202	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.028	0.015	17.089	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.001	0.006	19.482	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.055	-0.040	21.813	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.844	0.915	20.878	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	21	ILE	0	-0.006	-0.015	23.027	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	ASN	0	-0.011	0.014	25.342	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.936	-0.961	27.651	0.050	0.050	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.158	-0.063	28.033	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	39	LEU	0	-0.029	-0.032	31.458	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	40	ASP	-1	-0.911	-0.945	29.762	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	41	PHE	0	-0.027	-0.025	27.943	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	42	ILE	0	-0.053	-0.001	28.322	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	43	PRO	0	0.023	0.014	25.968	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.050	0.022	23.306	0.007	0.007	0.000	0.000	0.000	0.000
29	A	45	LEU	0	-0.052	-0.037	23.996	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	46	HIS	0	-0.028	-0.021	20.763	0.000	0.000	0.000	0.000	0.000	0.000
31	A	47	PRO	0	0.037	0.048	18.633	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	48	ILE	0	-0.053	-0.043	17.414	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	49	LEU	0	0.078	0.031	14.052	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	50	THR	0	-0.091	-0.027	11.436	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	51	LEU	0	0.082	0.020	5.828	0.034	0.034	0.000	0.000	0.000	0.000
36	A	52	SER	0	0.040	0.033	10.503	0.036	0.036	0.000	0.000	0.000	0.000
37	A	53	LYS	1	0.900	0.960	13.711	0.337	0.337	0.000	0.000	0.000	0.000
38	A	54	MET	0	0.007	0.023	11.689	0.011	0.011	0.000	0.000	0.000	0.000
39	A	55	ASP	-1	-0.710	-0.832	13.456	-0.222	-0.222	0.000	0.000	0.000	0.000
40	A	56	GLN	0	-0.008	0.003	15.258	0.034	0.034	0.000	0.000	0.000	0.000
41	A	57	THR	0	-0.014	-0.005	17.965	0.019	0.019	0.000	0.000	0.000	0.000
42	A	58	LEU	0	-0.024	-0.014	14.689	0.028	0.028	0.000	0.000	0.000	0.000
43	A	59	ALA	0	0.037	0.027	18.813	0.026	0.026	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.004	0.002	20.682	0.019	0.019	0.000	0.000	0.000	0.000
45	A	61	TYR	0	0.022	-0.019	20.978	0.018	0.018	0.000	0.000	0.000	0.000
46	A	62	GLN	0	0.003	-0.001	19.525	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	63	GLN	0	-0.001	0.014	23.662	0.004	0.004	0.000	0.000	0.000	0.000
48	A	64	ILE	0	0.017	0.014	26.506	0.008	0.008	0.000	0.000	0.000	0.000
49	A	65	LEU	0	0.009	0.004	24.076	0.009	0.009	0.000	0.000	0.000	0.000
50	A	66	THR	0	-0.041	-0.027	26.778	0.011	0.011	0.000	0.000	0.000	0.000
51	A	67	SER	0	-0.093	-0.057	29.138	0.005	0.005	0.000	0.000	0.000	0.000
52	A	68	MET	0	-0.022	0.009	30.606	0.002	0.002	0.000	0.000	0.000	0.000
53	A	69	PRO	0	0.005	0.010	31.255	0.003	0.003	0.000	0.000	0.000	0.000
54	A	70	SER	0	0.053	0.011	31.495	0.002	0.002	0.000	0.000	0.000	0.000
55	A	71	ARG	1	0.915	0.936	30.877	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	72	ASN	0	0.069	0.032	28.337	0.007	0.007	0.000	0.000	0.000	0.000
57	A	73	VAL	0	0.053	0.055	26.887	0.003	0.003	0.000	0.000	0.000	0.000
58	A	74	ILE	0	0.024	0.019	26.365	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	75	GLN	0	-0.049	-0.022	24.235	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	76	ILE	0	0.041	0.005	22.473	0.006	0.006	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.011	-0.011	21.696	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	78	ASN	0	-0.021	0.001	20.575	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	79	ASP	-1	-0.830	-0.907	18.384	0.083	0.083	0.000	0.000	0.000	0.000
64	A	80	LEU	0	-0.015	-0.024	17.033	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	81	GLU	-1	-0.825	-0.902	16.806	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	82	ASN	0	-0.016	-0.002	14.568	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	83	LEU	0	-0.028	-0.024	11.910	0.008	0.008	0.000	0.000	0.000	0.000
68	A	84	ARG	1	0.847	0.891	11.906	0.095	0.095	0.000	0.000	0.000	0.000
69	A	85	ASP	-1	-0.864	-0.919	11.960	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	86	LEU	0	-0.065	-0.036	7.642	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.012	-0.008	7.215	-0.268	-0.268	0.000	0.000	0.000	0.000
72	A	88	HIS	0	-0.013	-0.028	8.076	-0.254	-0.254	0.000	0.000	0.000	0.000
73	A	89	VAL	0	-0.016	-0.004	5.234	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	90	LEU	0	-0.025	-0.008	2.480	-1.185	-0.786	1.613	-0.301	-1.710	-0.001
75	A	91	ALA	0	0.044	0.009	4.468	-0.724	-0.540	-0.001	-0.020	-0.163	0.000
76	A	92	PHE	0	0.000	0.018	6.844	-0.060	-0.060	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.052	-0.027	2.910	-2.957	-0.883	0.661	-0.979	-1.755	-0.010
78	A	94	LYS	1	0.829	0.917	2.679	0.099	0.975	0.614	-0.293	-1.197	0.000
79	A	95	SER	0	-0.067	-0.025	4.467	0.397	0.434	-0.001	-0.012	-0.024	0.000
80	A	146	CYS	0	-0.086	-0.056	7.887	0.091	0.091	0.000	0.000	0.000	0.000
81	A	97	HIS	0	0.009	-0.006	9.730	0.031	0.031	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.030	-0.009	9.917	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	99	PRO	0	-0.025	-0.022	13.479	0.026	0.026	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.931	-0.945	17.197	-0.149	-0.149	0.000	0.000	0.000	0.000
85	A	101	ALA	0	-0.038	-0.021	18.919	0.000	0.000	0.000	0.000	0.000	0.000
86	A	102	SER	0	-0.007	-0.012	20.460	0.017	0.017	0.000	0.000	0.000	0.000
87	A	103	GLY	0	0.022	0.012	24.019	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	104	LEU	0	-0.075	-0.040	26.447	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.918	-0.957	29.338	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	106	THR	0	-0.019	-0.012	32.408	0.006	0.006	0.000	0.000	0.000	0.000
91	A	107	LEU	0	-0.014	-0.018	30.336	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	108	ASP	-1	-0.853	-0.935	33.204	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	109	SER	0	-0.040	-0.014	32.386	0.001	0.001	0.000	0.000	0.000	0.000
94	A	110	LEU	0	-0.033	-0.027	28.431	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	111	GLY	0	0.064	0.041	32.676	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	GLY	0	0.017	0.004	35.855	0.001	0.001	0.000	0.000	0.000	0.000
97	A	113	VAL	0	-0.042	-0.019	29.981	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.012	-0.005	29.563	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	115	GLU	-1	-0.914	-0.940	33.395	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.020	-0.017	36.404	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	117	SER	0	-0.020	0.001	38.392	0.002	0.002	0.000	0.000	0.000	0.000
102	A	118	GLY	0	-0.035	-0.027	40.877	0.000	0.000	0.000	0.000	0.000	0.000
103	A	119	TYR	0	-0.016	-0.016	36.333	0.001	0.001	0.000	0.000	0.000	0.000
104	A	120	SER	0	-0.010	-0.014	36.134	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	THR	0	0.105	0.047	34.346	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	122	GLU	-1	-0.839	-0.911	32.257	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	123	VAL	0	-0.001	-0.004	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	124	VAL	0	0.017	0.039	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	125	ALA	0	-0.010	-0.013	28.649	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	126	LEU	0	0.004	-0.012	26.455	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	127	SER	0	0.017	-0.009	26.237	0.000	0.000	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.803	0.898	26.170	0.069	0.069	0.000	0.000	0.000	0.000
113	A	129	LEU	0	-0.008	0.007	20.636	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	130	GLN	0	-0.012	-0.027	21.544	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	131	GLY	0	0.072	0.051	21.650	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	132	SER	0	-0.018	-0.028	19.653	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.029	-0.005	16.879	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	134	GLN	0	-0.016	-0.015	16.732	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	135	ASP	-1	-0.830	-0.902	17.703	-0.211	-0.211	0.000	0.000	0.000	0.000
120	A	136	MET	0	-0.020	-0.019	13.278	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.060	-0.019	12.713	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	138	TRP	0	-0.028	-0.031	12.619	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	139	GLN	0	0.007	0.000	12.967	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	140	LEU	0	0.002	-0.011	8.001	-0.098	-0.098	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.831	-0.891	7.796	-0.554	-0.554	0.000	0.000	0.000	0.000
126	A	142	LEU	0	-0.086	-0.036	9.791	0.012	0.012	0.000	0.000	0.000	0.000
127	A	143	SER	0	-0.061	-0.027	5.684	-0.169	-0.169	0.000	0.000	0.000	0.000
128	A	144	PRO	0	0.010	0.032	6.996	0.056	0.056	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.033	0.007	7.322	-0.146	-0.146	0.000	0.000	0.000	0.000

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