FMO DATABASE

FMODB ID: 896RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1885868.551131
FMO2-HF: Nuclear repulsion	1816759.980332
FMO2-HF: Total energy	-69108.570799
FMO2-MP2: Total energy	-69314.056353

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.
-19.502	-5.853	14.929	-10.36	-18.217	-0.056

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 : 0.002 / q_NPA : 0.008

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	-0.009	0.003	2.988	-0.052	3.085	0.257	-1.333	-2.061	0.005
4	A	5	ILE	0	-0.012	-0.001	4.204	-0.050	0.025	0.000	-0.018	-0.057	0.000
5	A	6	LEU	0	0.014	0.011	7.631	0.339	0.339	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.726	-0.857	10.459	-0.499	-0.499	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.040	0.015	13.702	0.074	0.074	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.036	0.003	17.086	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.816	-0.913	19.641	-0.243	-0.243	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.051	-0.019	21.837	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	CYS	0	0.007	0.019	18.676	0.035	0.035	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.006	-0.005	18.047	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.908	0.968	13.749	0.320	0.320	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.048	0.018	14.429	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.017	-0.014	16.278	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.004	-0.010	11.466	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.018	0.017	11.206	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.001	-0.001	12.046	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.821	0.889	13.871	0.048	0.048	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.035	0.025	7.554	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.079	-0.040	9.109	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.788	0.875	10.675	0.135	0.135	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.846	-0.918	10.656	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.009	0.012	4.728	-0.008	0.067	-0.001	-0.001	-0.072	0.000
25	A	26	LYS	1	0.927	0.974	7.211	0.277	0.277	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.028	0.028	2.120	-2.683	-2.511	5.368	-1.978	-3.562	-0.019
27	A	28	PRO	0	0.009	0.013	7.425	0.498	0.498	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.016	0.014	9.428	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.023	-0.021	10.730	0.220	0.220	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.887	0.963	12.674	0.822	0.822	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.082	0.031	14.242	0.010	0.010	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.067	-0.026	15.082	0.080	0.080	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.082	0.030	18.335	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.015	0.009	21.427	0.027	0.027	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.895	-0.953	24.758	-0.328	-0.328	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.053	0.007	22.155	0.020	0.020	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.049	-0.008	23.205	0.012	0.012	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.806	0.924	24.975	0.219	0.219	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.090	-0.039	27.172	0.010	0.010	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.077	0.037	27.794	0.022	0.022	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.043	-0.025	24.986	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.838	-0.917	24.714	-0.269	-0.269	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.913	0.929	24.128	0.317	0.317	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.031	0.010	21.127	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.013	-0.028	18.816	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.894	-0.935	19.241	-0.441	-0.441	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.012	-0.012	17.759	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.021	-0.008	15.275	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.027	0.016	14.296	-0.138	-0.138	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.889	0.946	13.321	1.056	1.056	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.012	-0.002	12.209	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.050	-0.010	10.242	-0.331	-0.331	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.836	-0.902	9.669	-1.027	-1.027	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.916	-0.951	8.207	-1.837	-1.837	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.802	-0.917	2.201	-16.971	-15.184	3.324	-2.231	-2.879	-0.036
56	A	57	ASN	0	-0.060	-0.012	2.392	-0.278	2.038	3.127	-2.139	-3.303	-0.007
57	A	58	VAL	0	0.005	-0.003	3.197	3.356	3.357	0.068	0.297	-0.366	0.001
58	A	59	ILE	0	0.013	0.012	5.739	-0.577	-0.577	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.009	-0.015	7.802	0.378	0.378	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.851	-0.937	10.042	-0.374	-0.374	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.841	0.912	12.657	0.511	0.511	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.039	0.022	11.463	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.006	0.005	13.599	0.096	0.096	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.001	-0.039	11.285	0.040	0.040	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.012	-0.027	15.862	0.063	0.063	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.049	-0.022	17.753	0.041	0.041	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.054	-0.027	19.230	0.030	0.030	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.014	-0.001	20.184	0.035	0.035	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.031	-0.034	19.586	0.022	0.022	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.037	0.020	23.798	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.845	0.942	25.430	0.137	0.137	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.824	0.895	27.029	0.115	0.115	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.014	0.006	25.428	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.972	0.981	30.052	0.109	0.109	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.852	-0.921	31.596	-0.165	-0.165	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.034	0.018	22.951	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.016	-0.006	25.871	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.028	0.003	23.050	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.019	0.017	18.170	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.009	-0.037	22.314	0.030	0.030	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.769	-0.887	21.892	-0.071	-0.071	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.882	0.938	20.931	0.156	0.156	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.030	0.036	20.568	0.009	0.009	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.027	0.030	16.475	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.960	0.957	16.157	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.052	-0.009	16.345	0.012	0.012	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.019	-0.001	12.933	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.790	-0.881	11.819	-0.174	-0.174	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.829	-0.894	11.394	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.790	0.892	11.499	0.877	0.877	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.031	-0.027	7.478	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.804	0.882	7.022	0.041	0.041	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.022	-0.008	7.424	0.212	0.212	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.814	0.918	2.921	3.067	3.708	0.091	-0.164	-0.569	0.000
95	A	96	ALA	0	0.017	0.018	3.243	-3.902	-2.352	0.200	-1.042	-0.709	-0.007
96	A	97	LYS	1	0.848	0.929	2.747	-3.399	-2.560	0.570	-0.263	-1.146	0.000
97	A	98	VAL	0	0.006	0.007	4.773	-0.628	-0.616	-0.001	-0.004	-0.007	0.000
98	A	99	VAL	0	0.016	-0.002	7.044	0.197	0.197	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.000	-0.014	9.709	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.003	0.012	12.783	0.061	0.061	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.010	-0.008	15.563	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.025	0.027	19.261	0.009	0.009	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.774	-0.862	22.729	0.009	0.009	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.053	0.018	26.208	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.075	-0.047	28.317	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.004	-0.010	26.020	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.033	0.010	23.011	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.854	0.910	27.032	0.026	0.026	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.922	0.982	29.452	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.795	0.860	22.165	0.042	0.042	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.007	0.008	27.047	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.959	0.965	29.853	0.045	0.045	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.068	-0.035	30.898	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.756	0.861	25.191	0.157	0.157	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.005	0.015	31.168	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.829	-0.885	30.104	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.912	-0.961	33.589	-0.086	-0.086	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.102	-0.064	29.292	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.049	-0.027	32.057	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.843	-0.919	31.768	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.011	0.003	33.283	0.006	0.006	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.900	0.943	32.099	0.047	0.047	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.797	-0.898	29.684	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.046	0.028	26.594	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.794	-0.887	27.077	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.022	0.013	27.869	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.043	0.020	23.388	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.029	-0.031	23.086	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-1.005	-1.007	23.390	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.018	0.011	23.790	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.000	-0.020	17.193	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.926	0.980	19.566	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.886	-0.937	20.920	0.027	0.027	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.063	-0.036	17.607	0.008	0.008	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.067	-0.038	12.894	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.003	0.016	17.010	0.045	0.045	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.141	-0.065	19.740	0.031	0.031	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.018	-0.002	14.273	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.001	-0.005	15.205	0.040	0.040	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.069	-0.018	8.660	0.051	0.051	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.029	0.019	9.897	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.051	-0.039	9.938	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.042	0.035	7.745	0.217	0.217	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.017	-0.008	11.493	-0.123	-0.123	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.020	-0.031	9.393	0.011	0.011	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.772	-0.888	16.011	0.016	0.016	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.042	-0.048	17.569	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.051	-0.023	20.038	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.063	-0.022	21.684	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.009	0.023	18.387	0.016	0.016	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.037	-0.058	20.105	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.003	-0.019	16.618	0.012	0.012	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.849	-0.924	15.846	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.790	-0.854	15.840	0.180	0.180	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.002	0.010	12.721	0.054	0.054	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.011	-0.012	11.517	0.069	0.069	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.947	0.971	10.889	-0.200	-0.200	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.805	-0.876	11.252	0.643	0.643	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.041	-0.033	6.226	0.215	0.215	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.024	-0.012	6.488	0.449	0.449	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.017	0.015	7.774	0.369	0.369	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.012	-0.016	6.033	0.277	0.277	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.006	0.000	2.380	-1.792	-0.130	1.689	-1.061	-2.291	0.004
164	A	165	GLU	-1	-0.971	-0.978	3.999	3.201	3.371	0.000	-0.003	-0.167	0.000
165	A	166	LEU	0	-0.059	-0.025	6.771	-0.422	-0.422	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.743	-0.885	2.864	2.461	3.612	0.238	-0.420	-0.969	0.003
167	A	168	HIS	0	-0.042	0.000	5.703	-0.576	-0.515	-0.001	0.000	-0.059	0.000
168	A	169	HIS	0	-0.051	-0.029	7.728	-0.628	-0.628	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.169	-0.081	6.476	-1.044	-1.044	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.008	0.007	8.912	0.180	0.180	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.031	0.026	5.233	-0.977	-0.977	0.000	0.000	0.000	0.000
172	A	173	HIS	0	-0.053	-0.027	10.676	-0.193	-0.193	0.000	0.000	0.000	0.000

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