FMO DATABASE

FMODB ID: 5NNYZ

Calculation Name: 4HX8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HX8

Chain ID: B

ChEMBL ID:

UniProt ID: P54512

Base Structure: X-ray

Registration Date: 2023-09-27

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1185358.426242
FMO2-HF: Nuclear repulsion	1130923.662437
FMO2-HF: Total energy	-54434.763806
FMO2-MP2: Total energy	-54595.503772

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(B:4:PRO)

Summations of interaction energy for fragment #1(B:4:PRO)

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.
-13.482	-4.613	5.261	-4.843	-9.287	-0.014

Interaction energy analysis for fragmet #1(B:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : 0.006

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	B	6	MET	0	0.005	-0.019	3.540	-2.228	0.129	0.001	-1.325	-1.032	0.006
4	B	7	GLU	-1	-0.810	-0.895	6.174	-0.025	-0.025	0.000	0.000	0.000	0.000
5	B	8	ASP	-1	-0.743	-0.825	2.742	-2.715	-0.753	1.004	-1.319	-1.646	-0.009
6	B	9	TYR	0	0.037	0.006	2.605	-2.180	-0.387	1.091	-0.691	-2.193	-0.002
7	B	10	ILE	0	-0.031	-0.007	4.967	-0.094	-0.046	-0.001	-0.003	-0.043	0.000
8	B	11	LYS	1	0.840	0.907	6.704	0.546	0.546	0.000	0.000	0.000	0.000
9	B	12	GLN	0	0.046	0.017	6.060	0.148	0.148	0.000	0.000	0.000	0.000
10	B	13	ILE	0	-0.044	-0.030	8.096	0.038	0.038	0.000	0.000	0.000	0.000
11	B	14	TYR	0	-0.133	-0.101	10.289	0.040	0.040	0.000	0.000	0.000	0.000
12	B	15	MET	0	0.035	0.027	8.794	0.033	0.033	0.000	0.000	0.000	0.000
13	B	16	LEU	0	0.026	0.022	10.396	0.028	0.028	0.000	0.000	0.000	0.000
14	B	17	ILE	0	-0.087	-0.045	13.731	0.036	0.036	0.000	0.000	0.000	0.000
15	B	18	GLU	-1	-0.813	-0.898	15.869	-0.141	-0.141	0.000	0.000	0.000	0.000
16	B	19	GLU	-1	-0.935	-0.950	14.730	-0.318	-0.318	0.000	0.000	0.000	0.000
17	B	20	LYS	1	0.837	0.903	15.117	0.322	0.322	0.000	0.000	0.000	0.000
18	B	21	GLY	0	-0.018	0.005	18.907	0.016	0.016	0.000	0.000	0.000	0.000
19	B	22	TYR	0	-0.082	-0.056	16.651	0.011	0.011	0.000	0.000	0.000	0.000
20	B	23	ALA	0	0.057	0.029	12.111	-0.022	-0.022	0.000	0.000	0.000	0.000
21	B	24	ARG	1	0.863	0.910	13.805	0.254	0.254	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.033	-0.002	10.473	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	26	SER	0	0.000	-0.008	9.954	-0.052	-0.052	0.000	0.000	0.000	0.000
24	B	27	ASP	-1	-0.718	-0.819	10.958	-0.347	-0.347	0.000	0.000	0.000	0.000
25	B	28	ILE	0	0.016	0.010	6.044	-0.072	-0.072	0.000	0.000	0.000	0.000
26	B	29	ALA	0	-0.059	-0.038	6.186	-0.206	-0.206	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.937	-0.968	6.639	-0.696	-0.696	0.000	0.000	0.000	0.000
28	B	31	ALA	0	0.007	0.004	7.930	-0.091	-0.091	0.000	0.000	0.000	0.000
29	B	32	LEU	0	-0.071	-0.035	2.433	-1.413	-0.502	2.031	-0.665	-2.278	-0.003
30	B	33	ALA	0	0.022	0.027	3.288	-2.360	-1.327	0.058	-0.491	-0.601	-0.004
31	B	34	VAL	0	-0.058	-0.018	2.634	-0.834	-0.182	1.078	-0.331	-1.400	-0.002
32	B	35	HIS	0	0.051	0.018	5.506	0.186	0.186	0.000	0.000	0.000	0.000
33	B	36	PRO	0	0.111	0.031	7.689	0.036	0.036	0.000	0.000	0.000	0.000
34	B	37	SER	0	-0.010	0.005	9.915	0.033	0.033	0.000	0.000	0.000	0.000
35	B	38	SER	0	-0.010	-0.016	5.588	0.132	0.132	0.000	0.000	0.000	0.000
36	B	39	VAL	0	0.037	0.038	5.624	0.115	0.115	0.000	0.000	0.000	0.000
37	B	40	THR	0	-0.042	-0.032	7.327	0.069	0.069	0.000	0.000	0.000	0.000
38	B	41	LYS	1	0.940	0.973	8.999	-0.372	-0.372	0.000	0.000	0.000	0.000
39	B	42	MET	0	-0.014	0.005	4.431	-0.048	0.065	-0.001	-0.018	-0.094	0.000
40	B	43	VAL	0	0.021	0.002	8.458	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	44	GLN	0	0.031	0.009	10.639	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	45	LYS	1	0.915	0.952	8.202	-0.596	-0.596	0.000	0.000	0.000	0.000
43	B	46	LEU	0	0.007	-0.002	7.536	0.001	0.001	0.000	0.000	0.000	0.000
44	B	47	ASP	-1	-0.871	-0.921	11.746	0.020	0.020	0.000	0.000	0.000	0.000
45	B	48	LYS	1	0.909	0.959	15.191	-0.124	-0.124	0.000	0.000	0.000	0.000
46	B	49	ASP	-1	-0.854	-0.931	13.572	0.182	0.182	0.000	0.000	0.000	0.000
47	B	50	GLU	-1	-0.896	-0.928	15.729	0.056	0.056	0.000	0.000	0.000	0.000
48	B	51	TYR	0	-0.013	0.007	12.522	-0.026	-0.026	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.042	-0.037	11.354	-0.028	-0.028	0.000	0.000	0.000	0.000
50	B	53	ILE	0	0.015	0.011	15.516	0.017	0.017	0.000	0.000	0.000	0.000
51	B	54	TYR	0	-0.017	-0.027	14.941	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	55	GLU	-1	-0.847	-0.902	17.124	0.001	0.001	0.000	0.000	0.000	0.000
53	B	56	LYS	1	0.889	0.941	15.774	-0.015	-0.015	0.000	0.000	0.000	0.000
54	B	57	TYR	0	0.013	0.007	19.781	-0.012	-0.012	0.000	0.000	0.000	0.000
55	B	58	ARG	1	0.836	0.885	20.380	0.055	0.055	0.000	0.000	0.000	0.000
56	B	59	GLY	0	0.023	0.039	18.430	-0.015	-0.015	0.000	0.000	0.000	0.000
57	B	60	LEU	0	-0.020	0.005	11.538	0.016	0.016	0.000	0.000	0.000	0.000
58	B	61	VAL	0	0.011	0.003	16.302	-0.013	-0.013	0.000	0.000	0.000	0.000
59	B	62	LEU	0	0.023	0.033	12.749	0.017	0.017	0.000	0.000	0.000	0.000
60	B	63	THR	0	0.013	-0.007	16.551	0.000	0.000	0.000	0.000	0.000	0.000
61	B	64	SER	0	0.006	-0.018	18.567	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	65	LYS	1	0.823	0.900	16.899	-0.067	-0.067	0.000	0.000	0.000	0.000
63	B	66	GLY	0	0.081	0.027	14.687	0.000	0.000	0.000	0.000	0.000	0.000
64	B	67	LYS	1	0.906	0.952	14.976	0.065	0.065	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.930	0.972	17.335	0.000	0.000	0.000	0.000	0.000	0.000
66	B	69	ILE	0	-0.004	0.001	12.800	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	70	GLY	0	0.052	0.025	12.413	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	71	LYS	1	0.934	0.980	13.437	0.092	0.092	0.000	0.000	0.000	0.000
69	B	72	ARG	1	0.904	0.961	16.101	0.026	0.026	0.000	0.000	0.000	0.000
70	B	73	LEU	0	-0.023	-0.003	9.736	0.004	0.004	0.000	0.000	0.000	0.000
71	B	74	VAL	0	0.053	0.026	12.132	-0.024	-0.024	0.000	0.000	0.000	0.000
72	B	75	TYR	0	-0.017	-0.005	13.662	0.001	0.001	0.000	0.000	0.000	0.000
73	B	76	ARG	1	0.806	0.876	9.858	0.072	0.072	0.000	0.000	0.000	0.000
74	B	77	HIS	1	0.804	0.895	10.273	0.383	0.383	0.000	0.000	0.000	0.000
75	B	78	GLU	-1	-0.840	-0.934	13.508	-0.253	-0.253	0.000	0.000	0.000	0.000
76	B	79	LEU	0	-0.010	0.006	16.510	0.011	0.011	0.000	0.000	0.000	0.000
77	B	80	LEU	0	-0.033	-0.029	13.990	0.014	0.014	0.000	0.000	0.000	0.000
78	B	81	GLU	-1	-0.778	-0.864	14.242	-0.294	-0.294	0.000	0.000	0.000	0.000
79	B	82	GLN	0	-0.038	-0.026	17.633	0.009	0.009	0.000	0.000	0.000	0.000
80	B	83	PHE	0	0.006	-0.006	19.573	0.011	0.011	0.000	0.000	0.000	0.000
81	B	84	LEU	0	-0.005	-0.002	16.925	0.010	0.010	0.000	0.000	0.000	0.000
82	B	85	ARG	1	0.832	0.865	18.156	0.192	0.192	0.000	0.000	0.000	0.000
83	B	86	ILE	0	-0.050	-0.018	23.062	0.009	0.009	0.000	0.000	0.000	0.000
84	B	87	ILE	0	-0.091	-0.044	22.752	0.009	0.009	0.000	0.000	0.000	0.000
85	B	88	GLY	0	-0.065	-0.029	25.805	0.006	0.006	0.000	0.000	0.000	0.000
86	B	89	VAL	0	-0.039	-0.009	20.128	0.003	0.003	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.824	-0.913	23.041	-0.149	-0.149	0.000	0.000	0.000	0.000
88	B	91	GLU	-1	-0.774	-0.870	19.791	-0.196	-0.196	0.000	0.000	0.000	0.000
89	B	92	GLU	-1	-0.899	-0.941	18.855	-0.203	-0.203	0.000	0.000	0.000	0.000
90	B	93	LYS	1	0.738	0.849	17.405	0.130	0.130	0.000	0.000	0.000	0.000
91	B	94	ILE	0	0.017	0.032	16.284	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	95	TYR	0	-0.021	-0.025	8.141	-0.047	-0.047	0.000	0.000	0.000	0.000
93	B	96	ASN	0	-0.020	-0.033	11.343	-0.118	-0.118	0.000	0.000	0.000	0.000
94	B	97	ASP	-1	-0.879	-0.930	11.702	-0.141	-0.141	0.000	0.000	0.000	0.000
95	B	98	VAL	0	-0.008	-0.007	12.107	0.035	0.035	0.000	0.000	0.000	0.000
96	B	99	GLU	-1	-0.749	-0.852	7.061	-0.661	-0.661	0.000	0.000	0.000	0.000
97	B	100	GLY	0	-0.027	0.001	8.830	0.083	0.083	0.000	0.000	0.000	0.000
98	B	101	ILE	0	-0.011	-0.005	10.333	0.100	0.100	0.000	0.000	0.000	0.000
99	B	102	GLU	-1	-0.790	-0.868	8.801	-0.268	-0.268	0.000	0.000	0.000	0.000
100	B	103	HIS	1	0.750	0.862	4.975	0.301	0.301	0.000	0.000	0.000	0.000
101	B	104	HIS	0	-0.075	-0.050	9.276	0.173	0.173	0.000	0.000	0.000	0.000
102	B	105	LEU	0	0.000	0.024	12.592	0.011	0.011	0.000	0.000	0.000	0.000
103	B	106	SER	0	-0.014	-0.006	15.244	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	107	TRP	0	0.102	0.014	15.088	-0.022	-0.022	0.000	0.000	0.000	0.000
105	B	108	ASN	0	0.010	0.014	18.625	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	109	SER	0	0.008	-0.003	19.069	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	110	ILE	0	0.004	0.017	15.385	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	111	ASP	-1	-0.902	-0.962	19.390	-0.015	-0.015	0.000	0.000	0.000	0.000
109	B	112	ARG	1	0.800	0.882	22.666	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	113	ILE	0	-0.010	0.001	19.346	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	114	GLY	0	0.024	0.007	22.639	-0.008	-0.008	0.000	0.000	0.000	0.000
112	B	115	ASP	-1	-0.822	-0.884	23.640	-0.018	-0.018	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.046	-0.014	25.191	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	117	VAL	0	0.015	0.006	22.895	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	118	GLN	0	-0.034	-0.017	26.284	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	119	TYR	0	-0.006	-0.015	28.966	0.001	0.001	0.000	0.000	0.000	0.000
117	B	120	PHE	0	-0.026	-0.028	28.198	0.002	0.002	0.000	0.000	0.000	0.000
118	B	121	GLU	-1	-0.959	-0.974	27.378	-0.075	-0.075	0.000	0.000	0.000	0.000
119	B	122	GLU	-1	-0.906	-0.925	31.124	-0.029	-0.029	0.000	0.000	0.000	0.000
120	B	123	ASP	-1	-0.842	-0.936	34.442	-0.031	-0.031	0.000	0.000	0.000	0.000
121	B	124	ASP	-1	-0.777	-0.865	34.454	-0.057	-0.057	0.000	0.000	0.000	0.000
122	B	125	ALA	0	-0.013	-0.011	35.999	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	126	ARG	1	0.852	0.931	34.106	0.032	0.032	0.000	0.000	0.000	0.000
124	B	127	LYS	1	0.926	0.945	31.174	0.063	0.063	0.000	0.000	0.000	0.000
125	B	128	LYS	1	0.768	0.876	33.187	0.047	0.047	0.000	0.000	0.000	0.000
126	B	129	ASP	-1	-0.883	-0.936	36.234	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	130	LEU	0	-0.034	-0.008	28.928	0.002	0.002	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.954	0.976	31.122	0.067	0.067	0.000	0.000	0.000	0.000
129	B	132	SER	0	-0.001	-0.014	33.646	0.000	0.000	0.000	0.000	0.000	0.000
130	B	133	ILE	0	0.003	0.004	33.591	0.002	0.002	0.000	0.000	0.000	0.000
131	B	134	GLN	0	0.021	0.008	29.402	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	135	LYS	1	0.846	0.940	32.730	0.033	0.033	0.000	0.000	0.000	0.000
133	B	136	LYS	1	0.916	0.974	32.825	0.026	0.026	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:4:PRO)