FMO DATABASE

FMODB ID: N96ZQ

Calculation Name: 2AHD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AHD

Chain ID: A

ChEMBL ID:

UniProt ID: Q58346

Base Structure: X-ray

Registration Date: 2023-06-26

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1801460.661
FMO2-HF: Nuclear repulsion	1734622.959136
FMO2-HF: Total energy	-66837.701864
FMO2-MP2: Total energy	-67031.705142

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:1:MET)

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

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.
-41.528	-36.935	26.296	-13.439	-17.45	-0.103

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.146 / q_NPA : -0.056

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	3	ILE	0	0.033	0.031	3.809	3.018	4.243	-0.014	-0.503	-0.707	0.002
4	A	4	GLY	0	0.003	0.006	6.710	0.311	0.311	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.011	0.002	10.162	-0.090	-0.090	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.016	-0.005	13.427	0.167	0.167	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.060	-0.006	16.912	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.828	-0.906	20.334	-0.245	-0.245	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.037	0.024	21.121	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.058	-0.043	24.014	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.703	-0.848	27.062	-0.086	-0.086	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.007	0.022	25.867	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.023	-0.010	25.294	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.081	-0.037	24.399	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.001	-0.025	22.898	0.043	0.043	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.041	0.035	20.737	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.881	0.944	19.567	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.912	0.962	19.241	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.022	0.009	16.841	0.042	0.042	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.012	-0.002	15.177	0.043	0.043	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.961	-0.976	14.465	0.373	0.373	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.004	0.017	12.695	0.124	0.124	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.025	-0.035	10.643	0.065	0.065	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.040	0.036	9.729	0.292	0.292	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-1.005	-0.988	10.423	0.965	0.965	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.937	-1.000	7.608	0.846	0.846	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.071	-0.051	2.067	2.852	-3.471	12.255	-2.512	-3.421	0.003
28	A	28	VAL	0	0.002	-0.002	4.529	-1.171	-1.033	-0.001	-0.035	-0.101	0.000
29	A	29	GLU	-1	-0.824	-0.907	2.325	-17.684	-15.710	5.152	-3.452	-3.674	-0.043
30	A	30	THR	0	-0.053	-0.032	5.120	-0.102	-0.047	-0.001	-0.001	-0.053	0.000
31	A	31	VAL	0	0.052	-0.007	8.095	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.017	0.010	11.002	0.034	0.034	0.000	0.000	0.000	0.000
33	A	33	HIS	0	-0.010	-0.017	13.510	0.070	0.070	0.000	0.000	0.000	0.000
34	A	34	CYS	0	0.029	0.010	17.115	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.035	-0.040	19.698	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.793	-0.912	22.732	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.000	-0.017	19.841	0.024	0.024	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.054	-0.033	24.443	0.023	0.023	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.080	-0.042	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.003	-0.012	27.462	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.061	-0.027	27.094	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.014	23.108	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.017	-0.004	21.992	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.873	0.939	22.322	0.069	0.069	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.856	-0.926	22.208	0.066	0.066	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.041	0.009	17.249	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.928	-0.934	17.998	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.175	-0.118	18.503	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.008	-0.005	12.588	0.050	0.050	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.055	-0.024	11.106	-0.184	-0.184	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.013	0.039	8.639	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.041	0.035	9.464	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.006	-0.022	11.495	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.006	0.013	10.782	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.009	-0.021	14.868	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.038	-0.006	18.085	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.096	-0.044	21.123	0.032	0.032	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.028	0.007	24.732	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.029	-0.044	26.439	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.107	-0.060	29.247	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.736	-0.851	25.662	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.013	-0.003	29.010	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.934	-0.981	30.357	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.931	0.955	27.849	0.255	0.255	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.086	-0.043	27.666	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	LYS	1	1.004	0.991	28.484	0.103	0.103	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.034	0.035	24.693	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.915	0.969	23.014	0.278	0.278	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.963	-0.977	23.746	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.042	0.007	24.971	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.037	0.011	18.810	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.824	0.911	19.575	0.379	0.379	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.968	-0.977	21.409	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.084	-0.021	18.165	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.015	-0.022	14.626	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.942	-0.960	17.931	-0.276	-0.276	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.938	-0.982	12.580	-0.511	-0.511	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.006	0.027	15.197	-0.119	-0.119	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.068	-0.018	15.205	0.060	0.060	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.004	-0.003	17.977	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.891	-0.943	20.674	-0.378	-0.378	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.878	-0.952	22.451	-0.325	-0.325	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.055	-0.036	21.985	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.028	0.021	16.163	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.038	-0.015	17.446	-0.084	-0.084	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.018	-0.018	12.307	0.045	0.045	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.904	-0.958	9.749	-1.299	-1.299	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.035	-0.014	5.214	0.282	0.282	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.831	-0.922	2.910	-13.489	-10.429	3.702	-3.095	-3.668	-0.034
90	A	90	ASP	-1	-0.953	-0.977	5.508	-0.429	-0.429	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.090	-0.036	7.059	0.466	0.466	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.860	0.942	10.207	1.009	1.009	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.002	-0.004	8.221	0.183	0.183	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.013	-0.020	13.796	0.142	0.142	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.006	0.005	13.673	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.020	-0.008	17.900	0.071	0.071	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.896	1.014	21.397	0.298	0.298	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.031	-0.022	23.485	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.058	-0.028	25.399	0.024	0.024	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.010	0.000	28.077	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.075	0.042	27.858	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.007	0.005	28.115	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.006	0.002	25.123	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.067	0.048	21.835	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.929	-0.989	24.246	-0.321	-0.321	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.103	-0.063	25.941	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.015	0.016	21.310	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.074	0.038	20.896	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.907	0.955	22.274	0.312	0.312	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.130	-0.051	22.656	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.061	0.032	21.151	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.101	-0.050	20.487	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.043	-0.036	16.359	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.753	-0.851	12.624	-1.030	-1.030	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.034	-0.013	10.814	0.063	0.063	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.034	-0.022	14.167	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.009	0.003	12.341	0.044	0.044	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.012	-0.014	16.929	0.063	0.063	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.079	0.032	20.296	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.102	-0.015	22.577	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.026	-0.006	25.893	0.021	0.021	0.000	0.000	0.000	0.000
122	A	122	HIS	1	0.774	0.875	25.578	0.208	0.208	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.928	-0.970	26.082	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.924	0.978	21.198	0.164	0.164	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.012	-0.004	21.164	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.001	-0.023	14.466	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.948	-0.952	19.113	-0.297	-0.297	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.923	-0.977	17.148	-0.597	-0.597	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.067	-0.020	19.719	0.057	0.057	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.957	-0.995	21.606	-0.353	-0.353	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.935	-0.962	18.173	-0.429	-0.429	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.066	-0.003	17.188	-0.087	-0.087	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.023	-0.031	13.125	0.047	0.047	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.004	0.002	15.832	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.012	-0.017	13.062	0.039	0.039	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.003	0.011	17.224	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.002	-0.008	16.533	0.033	0.033	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.059	0.028	18.452	0.058	0.058	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.781	-0.835	21.478	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	140	CYS	0	0.022	0.031	20.146	0.034	0.034	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.079	-0.007	22.199	0.031	0.031	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.036	-0.002	25.593	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.043	-0.044	26.769	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.074	-0.042	29.708	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.010	-0.001	27.612	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.051	-0.025	29.763	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.083	-0.044	24.050	0.017	0.017	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.034	-0.003	23.143	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.017	-0.029	19.431	0.036	0.036	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.025	0.004	14.801	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.024	-0.010	13.881	0.034	0.034	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.025	0.000	7.622	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.015	-0.015	7.735	0.274	0.274	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.806	-0.898	5.128	-3.038	-2.994	-0.001	-0.016	-0.026	0.000
155	A	155	THR	0	-0.060	-0.035	2.536	-0.585	0.845	0.370	-0.634	-1.166	-0.004
156	A	156	GLU	-1	-0.804	-0.895	2.510	-12.770	-9.944	4.833	-3.159	-4.501	-0.027
157	A	157	LYS	1	0.745	0.885	4.680	0.471	0.635	0.001	-0.032	-0.133	0.000
158	A	158	LYS	1	0.959	0.979	7.332	1.235	1.235	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.891	-0.963	8.872	-0.223	-0.223	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.016	0.017	9.870	-0.218	-0.218	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.855	0.930	9.682	0.097	0.097	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.911	-0.956	13.407	-0.261	-0.261	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.008	-0.010	12.357	0.071	0.071	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.023	-0.009	16.809	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.060	-0.027	18.284	0.050	0.050	0.000	0.000	0.000	0.000

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