FMO DATABASE

FMODB ID: NN7KQ

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	OptAll
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	-1889147.399782
FMO2-HF: Nuclear repulsion	1820038.01282
FMO2-HF: Total energy	-69109.386963
FMO2-MP2: Total energy	-69314.804027

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.
-19.365	-11.877	22.676	-9.966	-20.198	-0.036

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 : 0.015 / 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	0.006	0.008	3.313	-1.016	1.236	0.080	-0.854	-1.477	0.002
4	A	5	ILE	0	-0.023	-0.011	4.488	0.485	0.546	-0.001	-0.008	-0.053	0.000
5	A	6	LEU	0	0.006	0.006	7.755	0.149	0.149	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.701	-0.838	10.672	-0.221	-0.221	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.018	0.003	13.681	0.012	0.012	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.015	-0.004	17.121	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.767	-0.870	19.550	-0.158	-0.158	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.054	-0.026	21.911	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	CYS	0	-0.024	0.006	19.308	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.002	-0.012	18.207	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.915	0.977	13.899	0.229	0.229	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.037	0.020	14.669	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.001	-0.006	15.947	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.003	0.000	11.640	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.024	0.011	11.145	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.008	0.002	11.644	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.825	0.903	13.482	0.203	0.203	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.024	0.017	7.664	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.056	-0.036	8.854	-0.123	-0.123	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.731	0.841	10.514	0.310	0.310	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.812	-0.886	10.785	-0.313	-0.313	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.005	0.006	4.693	0.020	0.101	-0.001	-0.002	-0.078	0.000
25	A	26	LYS	1	0.912	0.963	6.811	0.218	0.218	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.051	0.045	2.003	-4.131	-6.394	9.647	-3.085	-4.299	-0.027
27	A	28	PRO	0	0.024	0.017	7.126	0.064	0.064	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.017	0.023	9.284	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.025	0.021	10.380	0.117	0.117	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.849	0.909	13.174	0.215	0.215	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.058	0.029	14.473	0.030	0.030	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.017	0.000	15.318	0.030	0.030	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.026	0.020	18.446	0.011	0.011	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.022	-0.001	21.122	0.010	0.010	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.911	-0.952	24.351	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.038	0.009	22.093	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.000	0.017	23.026	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.817	0.892	24.766	0.062	0.062	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.119	-0.044	26.677	0.007	0.007	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.079	0.040	27.264	0.006	0.006	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.074	-0.046	24.549	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.815	-0.909	24.107	-0.040	-0.040	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.902	0.907	23.824	0.034	0.034	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.028	0.009	20.593	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.005	-0.016	18.673	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.878	-0.911	19.026	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.014	-0.012	17.437	0.019	0.019	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.018	-0.013	15.066	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.024	0.016	14.298	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.830	0.922	13.714	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.003	-0.008	12.393	0.026	0.026	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.011	0.010	10.162	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.839	-0.914	9.502	0.107	0.107	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.895	-0.937	8.684	0.294	0.294	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.814	-0.930	2.768	2.546	4.850	1.080	-1.536	-1.847	-0.012
56	A	57	ASN	0	-0.031	-0.007	2.237	-8.850	-7.843	6.385	-3.122	-4.270	0.004
57	A	58	VAL	0	-0.014	-0.002	3.138	-0.349	-2.152	0.176	2.192	-0.566	0.003
58	A	59	ILE	0	-0.003	0.004	5.537	-1.055	-1.055	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.031	-0.008	8.028	0.305	0.305	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.824	-0.907	10.376	-0.295	-0.295	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.810	0.877	13.294	0.300	0.300	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.036	0.009	10.953	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.023	0.010	13.178	0.044	0.044	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.011	-0.038	11.099	0.015	0.015	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.008	-0.036	15.884	0.033	0.033	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.071	-0.031	17.820	0.024	0.024	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.009	-0.003	19.213	0.016	0.016	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.017	0.015	19.962	0.014	0.014	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.009	-0.025	19.829	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.023	0.005	23.735	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.824	0.936	24.911	0.063	0.063	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.793	0.889	26.757	0.065	0.065	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.008	0.001	25.061	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.978	0.981	29.738	0.039	0.039	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.843	-0.915	31.334	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.002	0.017	22.536	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.002	0.006	25.634	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.025	0.002	22.553	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.022	0.021	17.695	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.002	-0.019	21.911	0.005	0.005	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.771	-0.883	21.597	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.905	0.945	20.658	0.013	0.013	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.016	0.037	20.274	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	LEU	0	0.028	0.020	15.779	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.922	0.933	15.917	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.038	-0.005	16.215	0.009	0.009	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.011	-0.009	12.731	0.010	0.010	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.779	-0.873	11.708	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.835	-0.908	11.329	0.102	0.102	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.785	0.890	11.173	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.020	-0.020	7.429	0.032	0.032	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.819	0.889	6.834	-0.227	-0.227	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.011	-0.006	7.158	0.043	0.043	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.791	0.901	2.803	-0.564	0.260	0.165	-0.258	-0.731	0.000
95	A	96	ALA	0	-0.003	0.008	2.631	-3.709	-2.370	2.059	-1.450	-1.948	-0.016
96	A	97	LYS	1	0.833	0.906	2.421	-1.770	-1.122	1.324	-0.478	-1.495	0.000
97	A	98	VAL	0	0.019	0.019	4.421	-0.259	-0.247	-0.001	-0.006	-0.005	0.000
98	A	99	VAL	0	0.009	0.002	7.440	0.156	0.156	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.009	-0.005	10.027	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.006	0.008	13.085	0.033	0.033	0.000	0.000	0.000	0.000
101	A	102	HIS	0	0.000	-0.017	15.797	0.011	0.011	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.019	0.024	19.480	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.740	-0.844	22.942	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.036	0.006	26.345	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.081	-0.056	28.289	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.009	-0.009	26.164	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.014	0.011	23.352	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.821	0.888	27.289	0.049	0.049	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.917	0.971	30.322	0.061	0.061	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.800	0.870	22.643	0.105	0.105	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.035	0.018	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.955	0.974	30.295	0.053	0.053	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.064	-0.022	31.494	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.713	0.815	25.416	0.105	0.105	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.023	0.018	31.611	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.791	-0.856	30.082	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.919	-0.966	33.439	-0.049	-0.049	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.098	-0.064	29.557	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.072	-0.021	31.990	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.807	-0.917	31.788	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	122	GLY	0	-0.035	-0.010	33.908	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.907	0.943	32.371	0.043	0.043	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.789	-0.891	29.891	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	125	ILE	0	0.048	0.023	26.980	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.795	-0.893	26.997	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.005	0.015	27.672	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.012	0.002	23.423	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.025	-0.022	22.927	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.914	-0.933	23.022	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.016	0.012	23.405	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.014	-0.027	17.270	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.771	0.871	19.394	0.035	0.035	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.768	-0.873	20.575	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.053	-0.019	17.629	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	MET	0	-0.039	-0.023	12.706	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.053	-0.022	16.709	0.011	0.011	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.099	-0.057	18.908	0.020	0.020	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.022	0.005	13.846	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.020	-0.011	15.240	0.020	0.020	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.069	-0.031	8.880	0.018	0.018	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.029	0.015	9.967	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.045	-0.020	9.659	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.053	0.041	7.215	0.126	0.126	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.032	-0.024	11.474	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.022	-0.023	9.755	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.786	-0.890	16.383	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.015	-0.034	18.249	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.056	-0.028	20.680	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.058	-0.014	21.970	0.008	0.008	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.006	0.018	18.634	0.005	0.005	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.036	-0.061	20.404	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.005	-0.029	16.649	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.831	-0.913	15.995	-0.203	-0.203	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.793	-0.858	15.744	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.039	0.029	13.040	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.022	-0.011	11.572	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	158	LYS	1	0.907	0.945	10.829	0.090	0.090	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.820	-0.887	11.584	0.019	0.019	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.040	-0.028	6.499	0.086	0.086	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.030	-0.015	6.574	0.140	0.140	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.035	0.023	7.652	0.150	0.150	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.019	-0.021	6.352	0.136	0.136	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.036	-0.017	2.455	-2.198	-0.224	1.535	-1.090	-2.419	0.009
164	A	165	GLU	-1	-0.964	-0.984	4.329	0.484	0.630	-0.001	-0.011	-0.134	0.000
165	A	166	LEU	0	-0.020	-0.011	6.839	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.756	-0.873	2.791	0.741	1.598	0.230	-0.258	-0.829	0.001
167	A	168	HIS	0	-0.065	-0.023	6.003	-0.147	-0.147	0.000	0.000	0.000	0.000
168	A	169	HIS	0	-0.046	-0.023	8.248	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.129	-0.055	6.332	-0.447	-0.447	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.000	-0.001	9.168	0.058	0.058	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.013	0.017	4.782	-0.495	-0.446	-0.001	0.000	-0.047	0.000
172	A	173	HIS	0	-0.059	-0.025	10.135	-0.085	-0.085	0.000	0.000	0.000	0.000

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