FMO DATABASE

FMODB ID: JLK49

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1800942.418485
FMO2-HF: Nuclear repulsion	1734102.999917
FMO2-HF: Total energy	-66839.418568
FMO2-MP2: Total energy	-67033.247827

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.
-48.038	-35.009	12.352	-10.652	-14.73	-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 : -0.116 / q_NPA : -0.049

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	0.020	0.029	3.809	2.024	3.288	-0.015	-0.539	-0.711	0.003
4	A	4	GLY	0	0.009	0.009	6.655	0.279	0.279	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.019	-0.004	10.138	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.005	0.000	13.402	0.160	0.160	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.066	-0.026	16.837	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.786	-0.846	20.263	-0.238	-0.238	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.074	0.040	21.054	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.040	-0.034	23.934	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.755	-0.865	26.932	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.014	0.015	25.927	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.020	-0.011	25.294	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.051	-0.021	24.399	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.016	-0.006	22.901	0.045	0.045	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.049	0.035	20.685	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.827	0.906	19.567	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.885	0.945	19.241	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.006	-0.002	16.862	0.045	0.045	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.012	-0.001	15.177	0.052	0.052	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.941	-0.972	14.465	0.355	0.355	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.014	0.008	12.950	0.123	0.123	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.024	-0.032	10.673	0.084	0.084	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.034	0.034	9.729	0.253	0.253	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-1.013	-0.992	10.423	0.947	0.947	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.861	-0.921	7.608	0.892	0.892	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.075	-0.043	2.610	-1.205	-0.302	2.375	-1.183	-2.095	0.004
28	A	28	VAL	0	0.006	-0.002	4.581	-1.145	-1.025	-0.001	-0.028	-0.091	0.000
29	A	29	GLU	-1	-0.854	-0.922	2.505	-15.754	-11.652	1.983	-2.882	-3.203	-0.034
30	A	30	THR	0	-0.031	-0.024	5.048	-0.089	-0.026	-0.001	-0.002	-0.060	0.000
31	A	31	VAL	0	0.026	-0.009	8.029	0.101	0.101	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.010	0.009	10.929	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.014	-0.007	13.449	0.079	0.079	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.008	0.003	17.048	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.006	-0.017	19.640	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.811	-0.908	22.667	-0.229	-0.229	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.033	0.002	19.704	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.063	-0.026	24.367	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.062	-0.051	27.936	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.006	-0.004	27.386	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.056	-0.026	27.018	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.011	0.013	23.020	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.004	-0.003	21.847	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.804	0.888	22.246	0.049	0.049	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.822	-0.893	22.278	0.061	0.061	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.054	0.003	16.712	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.818	-0.857	17.920	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.176	-0.118	18.377	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.000	0.002	12.605	0.047	0.047	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.050	-0.026	11.024	-0.168	-0.168	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.013	0.034	8.883	-0.095	-0.095	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.032	-0.014	9.774	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.029	-0.006	11.430	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.015	0.022	10.940	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.011	-0.021	14.820	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.027	-0.008	18.030	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.089	-0.036	21.073	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.040	0.015	24.679	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.008	-0.028	26.380	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.122	-0.088	29.203	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.747	-0.867	25.399	-0.222	-0.222	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.016	-0.006	28.945	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.899	-0.966	30.606	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.843	0.881	27.789	0.265	0.265	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.096	-0.041	27.614	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.984	0.985	28.433	0.109	0.109	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.014	0.020	24.950	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.859	0.929	23.286	0.329	0.329	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.912	-0.952	23.696	-0.154	-0.154	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.045	0.003	24.918	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.016	0.007	18.896	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.789	0.897	19.305	0.402	0.402	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.953	-0.969	21.362	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.112	-0.043	17.944	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.028	-0.039	14.377	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.930	-0.950	18.140	-0.279	-0.279	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.856	-0.917	12.278	-0.556	-0.556	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.020	0.019	15.295	-0.115	-0.115	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.050	-0.014	15.258	0.055	0.055	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.013	0.009	17.932	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.882	-0.944	20.630	-0.377	-0.377	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.809	-0.868	22.411	-0.331	-0.331	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.043	-0.026	22.229	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.024	0.014	16.294	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.041	-0.011	17.367	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	-0.018	12.398	0.041	0.041	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.845	-0.938	9.595	-1.449	-1.449	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	-0.004	5.012	0.230	0.230	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.796	-0.874	2.385	-20.236	-17.964	4.043	-2.753	-3.562	-0.037
90	A	90	ASP	-1	-0.956	-0.975	4.909	-1.007	-0.947	-0.001	-0.005	-0.054	0.000
91	A	91	LEU	0	-0.048	0.003	7.695	0.646	0.646	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.779	0.890	10.124	1.318	1.318	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.003	-0.002	8.560	0.214	0.214	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.008	-0.016	14.052	0.141	0.141	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.001	0.005	13.957	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.027	-0.014	18.220	0.068	0.068	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.855	0.991	21.718	0.294	0.294	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.020	-0.025	23.521	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	HIS	0	-0.070	-0.032	25.776	0.022	0.022	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.021	0.009	28.432	0.009	0.009	0.000	0.000	0.000	0.000
101	A	101	GLN	0	0.047	0.025	28.229	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.015	-0.008	28.504	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.012	0.008	25.497	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.066	0.048	22.247	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.869	-0.934	24.623	-0.335	-0.335	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.064	-0.049	26.310	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.016	0.018	21.644	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.057	0.036	21.319	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.847	0.909	22.643	0.333	0.333	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.122	-0.053	23.138	0.011	0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.046	0.024	21.435	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.097	-0.047	20.386	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.039	-0.024	16.377	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.766	-0.869	12.900	-1.190	-1.190	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.038	-0.017	11.174	0.081	0.081	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.035	-0.023	14.555	0.035	0.035	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.010	0.007	12.702	0.052	0.052	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.015	-0.012	17.367	0.057	0.057	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.083	0.028	20.735	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	HIS	0	-0.116	-0.036	22.668	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.007	-0.011	26.094	0.022	0.022	0.000	0.000	0.000	0.000
122	A	122	HIS	1	0.725	0.863	25.500	0.206	0.206	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.918	-0.969	26.120	-0.161	-0.161	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.892	0.973	21.276	0.144	0.144	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.007	21.579	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.001	-0.020	15.532	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.957	-0.955	19.672	-0.314	-0.314	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.861	-0.945	16.550	-0.737	-0.737	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.059	-0.021	20.203	0.057	0.057	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.960	-0.992	22.012	-0.388	-0.388	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.950	-0.973	18.384	-0.496	-0.496	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.030	0.014	17.540	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.032	-0.030	13.517	0.066	0.066	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.003	0.000	16.291	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.011	-0.016	13.309	0.041	0.041	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.000	0.003	17.745	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.000	0.002	16.550	0.029	0.029	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.075	0.035	18.452	0.059	0.059	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.798	-0.851	21.478	-0.138	-0.138	0.000	0.000	0.000	0.000
140	A	140	CYS	0	0.017	0.026	20.364	0.033	0.033	0.000	0.000	0.000	0.000
141	A	141	CYS	0	-0.074	-0.033	22.226	0.032	0.032	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.018	-0.003	25.680	0.019	0.019	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.059	-0.041	26.909	0.012	0.012	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.059	-0.036	29.824	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.013	-0.015	27.872	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.051	-0.021	29.951	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.084	-0.046	24.248	0.017	0.017	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.023	0.000	23.252	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.040	-0.042	19.593	0.034	0.034	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.030	-0.002	14.896	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.020	0.004	14.058	0.027	0.027	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.029	-0.004	7.802	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.008	-0.011	8.243	0.190	0.190	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.884	-0.933	5.927	-2.050	-2.050	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.057	-0.044	2.862	0.745	1.479	0.062	-0.251	-0.545	-0.001
156	A	156	GLU	-1	-0.813	-0.914	2.392	-11.419	-8.015	3.908	-3.003	-4.309	-0.038
157	A	157	LYS	1	0.695	0.819	4.996	0.791	0.898	-0.001	-0.006	-0.100	0.000
158	A	158	LYS	1	0.885	0.944	7.783	1.306	1.306	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.838	-0.898	9.245	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.041	0.019	9.991	-0.137	-0.137	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.801	0.874	9.541	-0.147	-0.147	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.863	-0.939	13.570	-0.214	-0.214	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.015	-0.015	12.389	0.069	0.069	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.025	-0.007	16.976	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.049	-0.018	18.582	0.048	0.048	0.000	0.000	0.000	0.000

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