FMO DATABASE

FMODB ID: 538KZ

Calculation Name: 2HNG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HNG

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-19

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1037352.86727
FMO2-HF: Nuclear repulsion	986420.176578
FMO2-HF: Total energy	-50932.690692
FMO2-MP2: Total energy	-51081.219035

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:4:ALA)

Summations of interaction energy for fragment #1(A:4:ALA)

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.
2.403	3.666	-0.005	-0.489	-0.769	0.002

Interaction energy analysis for fragmet #1(A:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.010

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	6	ASN	0	0.004	0.017	3.836	-0.430	0.833	-0.005	-0.489	-0.769	0.002
4	A	7	LEU	0	0.008	0.008	5.799	0.482	0.482	0.000	0.000	0.000	0.000
5	A	8	LYS	1	0.788	0.874	8.066	0.811	0.811	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.806	0.900	8.450	0.194	0.194	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.839	-0.901	13.214	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.028	-0.019	16.607	0.003	0.003	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.905	-0.949	17.360	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	13	PHE	0	-0.036	-0.017	19.374	0.002	0.002	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.017	0.003	23.008	0.008	0.008	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.055	-0.019	25.651	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	16	GLN	0	-0.030	-0.020	27.913	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	TYR	0	0.006	-0.011	27.186	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	HIS	0	-0.036	-0.008	30.065	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.023	0.011	32.612	0.004	0.004	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.892	-0.946	34.775	0.019	0.019	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.006	-0.010	37.761	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	ARG	1	0.771	0.853	37.759	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	23	ASN	0	0.006	0.022	41.011	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.016	-0.023	41.738	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.933	-0.946	45.772	0.021	0.021	0.000	0.000	0.000	0.000
23	A	26	TRP	0	0.004	-0.015	40.871	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.777	-0.891	40.755	0.037	0.037	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.068	-0.014	44.443	0.002	0.002	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.987	-0.984	47.727	0.023	0.023	0.000	0.000	0.000	0.000
27	A	30	ASN	0	-0.090	-0.045	43.584	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.014	0.009	42.447	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	ALA	0	-0.035	-0.027	39.409	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.014	0.004	35.405	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.931	-0.976	32.154	0.073	0.073	0.000	0.000	0.000	0.000
32	A	35	THR	0	-0.027	-0.020	27.739	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.967	0.986	26.935	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.014	-0.011	21.517	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.884	-0.943	21.856	0.112	0.112	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.026	-0.010	15.950	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.044	-0.009	19.334	0.012	0.012	0.000	0.000	0.000	0.000
38	A	41	PHE	0	0.034	0.003	14.155	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.004	0.010	19.227	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.007	0.004	18.416	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.064	-0.027	19.735	0.004	0.004	0.000	0.000	0.000	0.000
42	A	45	GLN	0	-0.024	-0.027	20.381	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	46	HIS	0	0.022	0.023	18.723	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.826	-0.897	18.555	-0.203	-0.203	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.011	-0.030	18.561	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.995	-0.983	19.348	-0.163	-0.163	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.070	-0.048	16.828	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.042	0.003	13.705	-0.089	-0.089	0.000	0.000	0.000	0.000
49	A	52	VAL	0	0.019	0.008	13.723	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.034	0.016	14.035	0.064	0.064	0.000	0.000	0.000	0.000
51	A	54	SER	0	0.021	0.022	14.654	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.039	0.016	14.154	0.033	0.033	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.001	-0.002	17.454	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.002	0.005	14.013	0.017	0.017	0.000	0.000	0.000	0.000
55	A	58	ILE	0	0.018	-0.010	17.398	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.001	0.015	19.134	0.015	0.015	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.042	-0.027	20.937	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	61	PHE	0	0.006	-0.009	23.894	0.012	0.012	0.000	0.000	0.000	0.000
59	A	62	MET	0	0.032	0.014	26.258	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.004	-0.003	25.646	0.008	0.008	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.001	0.007	29.790	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	65	PHE	0	0.020	0.016	29.379	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.887	-0.946	34.705	0.045	0.045	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.892	0.923	38.188	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	68	PHE	0	0.029	0.020	32.800	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.024	0.015	33.115	0.004	0.004	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.009	0.015	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.017	-0.018	29.523	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	GLY	0	0.054	0.025	28.672	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.060	-0.044	24.548	0.006	0.006	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.003	0.011	20.717	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	75	SER	0	-0.011	-0.008	20.112	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.062	0.009	14.353	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	VAL	0	0.017	0.034	17.134	0.003	0.003	0.000	0.000	0.000	0.000
75	A	78	ASN	0	-0.018	-0.012	11.894	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	79	HIS	1	0.796	0.848	12.804	0.289	0.289	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.033	0.014	8.887	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.848	-0.907	9.475	-0.575	-0.575	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.052	0.023	9.048	-0.287	-0.287	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.824	0.891	8.817	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.013	0.006	11.860	0.001	0.001	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.035	-0.019	12.813	0.037	0.037	0.000	0.000	0.000	0.000
83	A	86	ASN	0	0.015	-0.007	15.770	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.844	-0.919	18.737	0.054	0.054	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.001	-0.009	16.383	0.020	0.020	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.042	-0.021	16.197	0.036	0.036	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.973	-0.986	16.205	0.125	0.125	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.107	-0.032	10.753	0.047	0.047	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.029	0.008	9.152	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	93	GLN	0	0.034	-0.013	11.875	0.004	0.004	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.894	-0.930	6.280	2.071	2.071	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.812	-0.912	7.174	0.730	0.730	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.001	0.000	8.617	-0.192	-0.192	0.000	0.000	0.000	0.000
94	A	97	GLU	-1	-0.858	-0.917	10.763	0.324	0.324	0.000	0.000	0.000	0.000
95	A	98	THR	0	-0.026	-0.027	5.517	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.038	-0.028	8.670	-0.162	-0.162	0.000	0.000	0.000	0.000
97	A	100	ALA	0	0.025	0.016	10.876	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.806	0.915	11.096	-0.225	-0.225	0.000	0.000	0.000	0.000
99	A	102	PRO	0	-0.003	-0.013	11.879	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	CYS	0	0.011	0.024	15.028	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.010	0.004	14.753	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	ASN	0	0.007	0.004	14.613	0.021	0.021	0.000	0.000	0.000	0.000
103	A	106	MET	0	-0.003	0.009	18.479	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.003	0.004	21.022	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.021	-0.006	19.371	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.923	0.964	22.529	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.007	-0.001	24.220	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	111	THR	0	0.036	0.017	26.129	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.050	0.009	26.641	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.863	-0.948	28.033	0.017	0.017	0.000	0.000	0.000	0.000
111	A	114	VAL	0	-0.032	-0.010	30.410	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.046	-0.042	31.000	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.848	-0.923	32.745	0.026	0.026	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.051	-0.022	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.068	-0.036	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.082	-0.054	35.704	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.963	-0.957	38.689	0.019	0.019	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.056	-0.030	37.278	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.037	-0.025	33.791	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.021	0.040	31.083	0.002	0.002	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.027	-0.027	28.658	0.005	0.005	0.000	0.000	0.000	0.000
122	A	125	ASN	0	-0.025	-0.021	23.389	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.015	-0.013	23.739	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.992	-0.981	21.155	0.125	0.125	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.029	0.029	16.336	0.012	0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ALA)