FMO DATABASE

FMODB ID: G54J1

Calculation Name: 2AXP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AXP

Chain ID: A

ChEMBL ID:

UniProt ID: O31896

Base Structure: X-ray

Registration Date: 2023-09-23

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	172
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1885269.88655
FMO2-HF: Nuclear repulsion	1816163.127153
FMO2-HF: Total energy	-69106.759398
FMO2-MP2: Total energy	-69312.303583

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-28.94	-16.114	16.434	-11.234	-18.023	-0.013

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.021

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	ILE	0	0.000	0.008	2.205	0.184	1.854	1.487	-0.857	-2.301	-0.001
4	A	5	ILE	0	-0.008	0.000	3.978	-0.187	-0.099	0.004	-0.022	-0.070	0.000
5	A	6	LEU	0	0.019	0.013	7.628	0.175	0.175	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.733	-0.879	10.344	-0.118	-0.118	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.022	0.004	13.738	0.045	0.045	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.048	-0.013	17.105	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.855	-0.935	19.486	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.082	-0.045	21.608	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	CYS	0	0.025	0.038	18.379	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.006	-0.010	17.782	0.016	0.016	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.921	0.981	13.403	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.044	0.018	13.930	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.037	-0.018	15.616	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.021	-0.003	10.980	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.017	0.016	10.548	0.049	0.049	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.003	0.001	11.277	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.833	0.916	13.351	-0.204	-0.204	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.041	0.028	7.090	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.073	-0.027	9.114	0.081	0.081	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.894	0.935	10.521	-0.128	-0.128	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.936	-0.969	10.370	0.291	0.291	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.005	0.007	4.526	-0.139	-0.052	-0.001	-0.003	-0.083	0.000
25	A	26	LYS	1	0.924	0.973	7.632	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.013	0.012	2.101	-13.217	-10.960	5.569	-3.428	-4.398	0.019
27	A	28	PRO	0	0.005	0.004	8.131	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.011	0.010	9.452	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.032	-0.018	10.914	0.029	0.029	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.918	0.972	12.176	0.212	0.212	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.071	0.025	13.937	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.076	-0.037	14.834	0.018	0.018	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.071	0.032	18.156	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.024	0.009	21.201	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.901	-0.962	24.546	-0.116	-0.116	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.047	0.004	21.615	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.032	0.004	23.187	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.910	0.990	24.923	0.070	0.070	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.107	-0.049	27.052	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.080	0.037	27.763	0.008	0.008	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.035	-0.014	24.927	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.868	-0.935	24.613	-0.115	-0.115	0.000	0.000	0.000	0.000
43	A	44	LYS	1	1.012	0.983	24.106	0.120	0.120	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.021	0.021	21.281	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.012	-0.028	19.030	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.967	-0.987	19.220	-0.243	-0.243	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.017	-0.003	17.467	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.035	0.000	15.304	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.038	0.026	14.273	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.984	0.996	14.407	0.361	0.361	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.010	-0.015	12.126	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.052	-0.008	10.220	-0.189	-0.189	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.862	-0.935	9.656	-0.795	-0.795	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.980	-0.986	8.142	-1.056	-1.056	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.840	-0.933	2.650	-13.833	-10.962	1.080	-1.892	-2.058	-0.024
56	A	57	ASN	0	-0.045	-0.006	2.257	3.810	3.638	5.849	-2.238	-3.439	-0.007
57	A	58	VAL	0	0.006	-0.006	3.351	0.448	0.580	0.051	0.136	-0.319	0.001
58	A	59	ILE	0	0.009	0.003	5.072	-0.387	-0.419	-0.001	-0.007	0.040	0.000
59	A	60	ILE	0	-0.012	-0.015	7.130	0.071	0.071	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.933	-0.973	9.638	0.065	0.065	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.923	0.944	12.383	0.022	0.022	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.019	0.012	11.411	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.003	-0.001	13.561	0.041	0.041	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.024	-0.010	11.227	0.024	0.024	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.022	0.001	15.945	0.021	0.021	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.034	-0.011	17.860	0.011	0.011	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.037	-0.021	19.054	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.011	0.003	20.378	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.024	-0.028	19.686	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.042	0.020	23.860	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.858	0.948	25.682	0.012	0.012	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.910	0.948	27.492	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.014	0.012	25.345	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.962	0.969	30.060	0.016	0.016	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.926	-0.950	31.576	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.005	0.003	23.063	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.025	-0.018	25.695	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.016	-0.005	23.006	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.033	0.006	17.822	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.009	-0.046	22.065	0.016	0.016	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.813	-0.925	21.699	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.858	0.940	20.857	0.082	0.082	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.016	0.044	20.527	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.048	0.040	16.264	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	86	ARG	1	1.013	0.983	16.057	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.062	-0.011	16.454	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.024	0.005	12.719	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.799	-0.920	11.796	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.911	-0.957	11.565	-0.127	-0.127	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.824	0.911	10.904	0.546	0.546	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.046	-0.027	7.596	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.909	0.952	7.209	0.165	0.165	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.027	-0.011	7.494	0.202	0.202	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.817	0.921	2.932	2.253	2.858	0.087	-0.157	-0.534	0.000
95	A	96	ALA	0	0.014	0.015	3.214	-3.563	-1.890	0.188	-1.196	-0.665	-0.008
96	A	97	LYS	1	0.914	0.981	2.965	-2.765	-1.864	0.242	-0.211	-0.932	0.001
97	A	98	VAL	0	0.009	0.009	4.643	-0.388	-0.363	-0.001	-0.003	-0.020	0.000
98	A	99	VAL	0	0.022	0.002	7.369	0.088	0.088	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.007	-0.015	9.930	-0.112	-0.112	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.007	0.008	12.875	0.020	0.020	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.016	-0.011	15.571	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.023	0.032	19.312	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.830	-0.902	22.760	0.105	0.105	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.027	0.002	26.277	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.010	0.000	28.380	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.000	-0.001	25.963	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.063	0.021	22.992	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.876	0.932	26.923	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.911	0.979	28.862	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.808	0.871	22.056	-0.115	-0.115	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.020	0.016	27.116	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.949	0.965	29.589	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.068	-0.033	30.407	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.901	0.951	23.749	-0.035	-0.035	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.001	0.011	30.760	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.904	-0.949	30.034	0.019	0.019	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.946	-0.988	33.270	0.010	0.010	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.086	-0.030	28.738	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.029	-0.013	32.370	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.853	-0.929	31.593	0.017	0.017	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.003	0.000	33.241	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.906	0.935	32.712	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.898	-0.953	29.539	0.022	0.022	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.061	0.033	26.672	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.822	-0.906	27.188	0.057	0.057	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.038	-0.010	28.082	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.063	0.037	23.452	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.023	-0.033	23.212	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-1.034	-1.024	23.550	0.061	0.061	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.059	0.029	24.186	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.002	-0.018	17.444	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.889	0.962	19.590	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.899	-0.941	20.956	0.079	0.079	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.073	-0.041	17.603	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.080	-0.049	12.894	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.003	0.017	16.823	0.034	0.034	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.070	-0.025	19.601	0.016	0.016	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.025	-0.010	14.129	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.004	0.002	15.237	0.016	0.016	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.075	-0.021	8.833	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.035	0.023	10.192	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.046	-0.030	9.911	0.049	0.049	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.026	0.015	8.257	0.139	0.139	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.010	-0.007	11.425	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.008	-0.013	9.449	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.771	-0.881	15.763	0.137	0.137	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.059	-0.066	17.579	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.060	-0.036	19.901	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.066	-0.025	21.644	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.036	0.037	18.009	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.036	-0.024	19.742	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.009	-0.026	16.253	0.020	0.020	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.866	-0.963	15.429	0.255	0.255	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.808	-0.892	15.437	0.250	0.250	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.003	0.016	12.234	0.036	0.036	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.013	-0.013	11.044	0.069	0.069	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.948	0.972	10.495	-0.234	-0.234	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.823	-0.898	11.036	0.531	0.531	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.047	-0.032	5.716	0.119	0.119	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.019	-0.011	6.286	0.308	0.308	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.017	0.016	7.657	0.060	0.060	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.016	-0.021	5.951	0.029	0.029	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.007	0.000	2.416	-1.182	0.085	1.319	-0.729	-1.858	-0.001
164	A	165	GLU	-1	-0.966	-0.980	4.082	0.081	0.272	0.000	-0.030	-0.160	0.000
165	A	166	LEU	0	-0.065	-0.022	6.639	-0.308	-0.308	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.799	-0.922	2.741	1.802	3.009	0.562	-0.597	-1.172	0.007
167	A	168	HIS	0	-0.032	0.003	5.328	-0.452	-0.396	-0.001	0.000	-0.054	0.000
168	A	169	HIS	0	-0.056	-0.032	7.254	-0.129	-0.129	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.182	-0.087	6.599	-0.597	-0.597	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.010	0.004	8.552	0.035	0.035	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.031	0.030	5.914	-0.800	-0.800	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.053	-0.027	11.223	-0.134	-0.134	0.000	0.000	0.000	0.000

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