FMO DATABASE

FMODB ID: 3996L

Calculation Name: 5HXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HXL

Chain ID: A

ChEMBL ID:

UniProt ID: G4NCW2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	123
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-954719.794311
FMO2-HF: Nuclear repulsion	906375.196011
FMO2-HF: Total energy	-48344.598301
FMO2-MP2: Total energy	-48483.300944

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:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-43.389	-34.791	26.726	-14.141	-21.185	-0.036

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.002

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	0	SER	0	0.059	0.023	3.419	-8.955	-5.029	0.780	-1.578	-3.129	0.006
4	A	1	MET	0	-0.050	-0.028	4.021	1.026	1.182	0.004	-0.021	-0.139	0.000
5	A	2	ALA	0	-0.016	-0.003	6.994	0.446	0.446	0.000	0.000	0.000	0.000
6	A	3	ALA	0	0.018	0.014	7.960	0.039	0.039	0.000	0.000	0.000	0.000
7	A	4	GLN	0	-0.045	-0.024	6.112	-0.794	-0.794	0.000	0.000	0.000	0.000
8	A	5	GLY	0	0.044	0.036	10.378	0.174	0.174	0.000	0.000	0.000	0.000
9	A	6	PRO	0	-0.054	-0.029	11.473	0.069	0.069	0.000	0.000	0.000	0.000
10	A	7	SER	0	0.023	-0.009	11.324	-0.101	-0.101	0.000	0.000	0.000	0.000
11	A	8	PRO	0	-0.033	-0.008	12.986	0.025	0.025	0.000	0.000	0.000	0.000
12	A	9	ILE	0	0.005	0.016	14.869	0.012	0.012	0.000	0.000	0.000	0.000
13	A	10	PRO	0	0.022	0.020	14.435	0.093	0.093	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.074	0.027	10.736	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	12	ASN	0	-0.028	-0.013	13.244	0.169	0.169	0.000	0.000	0.000	0.000
16	A	13	ARG	1	0.800	0.865	15.784	-0.458	-0.458	0.000	0.000	0.000	0.000
17	A	14	LEU	0	0.016	0.010	10.893	0.018	0.018	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.962	0.972	11.754	-1.029	-1.029	0.000	0.000	0.000	0.000
19	A	16	GLN	0	-0.036	-0.004	13.032	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	17	ILE	0	-0.022	-0.003	15.624	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.011	-0.002	11.641	-0.051	-0.051	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.009	0.009	13.687	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	20	ASP	-1	-0.846	-0.939	14.994	0.581	0.581	0.000	0.000	0.000	0.000
24	A	21	ALA	0	-0.002	0.007	16.194	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	22	CYS	0	-0.059	-0.028	13.701	0.001	0.001	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.039	-0.021	16.425	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	24	ASP	-1	-0.907	-0.949	19.501	0.404	0.404	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.067	-0.018	18.364	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	26	ILE	0	-0.029	-0.035	15.685	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	27	GLY	0	0.015	0.013	19.589	0.019	0.019	0.000	0.000	0.000	0.000
31	A	28	SER	0	-0.035	-0.024	20.904	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	29	ALA	0	-0.030	0.003	20.854	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.907	-0.954	22.273	0.362	0.362	0.000	0.000	0.000	0.000
34	A	31	PHE	0	-0.001	0.000	22.108	0.013	0.013	0.000	0.000	0.000	0.000
35	A	32	TYR	0	0.011	-0.010	16.884	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	33	ASP	-1	-0.829	-0.931	20.432	0.231	0.231	0.000	0.000	0.000	0.000
37	A	34	HIS	0	0.044	0.020	20.584	0.031	0.031	0.000	0.000	0.000	0.000
38	A	35	ALA	0	-0.019	0.000	21.656	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.848	0.920	22.822	-0.314	-0.314	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.026	-0.012	17.510	0.009	0.009	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.854	-0.911	18.391	0.133	0.133	0.000	0.000	0.000	0.000
42	A	39	GLN	0	0.006	0.008	20.071	0.018	0.018	0.000	0.000	0.000	0.000
43	A	40	TRP	0	0.046	0.017	18.289	0.001	0.001	0.000	0.000	0.000	0.000
44	A	41	ASN	0	0.012	0.000	13.638	0.171	0.171	0.000	0.000	0.000	0.000
45	A	42	HIS	0	-0.024	-0.025	16.594	0.024	0.024	0.000	0.000	0.000	0.000
46	A	43	GLN	0	-0.002	0.013	19.235	0.011	0.011	0.000	0.000	0.000	0.000
47	A	44	ILE	0	0.046	0.029	13.672	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.004	-0.004	14.094	0.018	0.018	0.000	0.000	0.000	0.000
49	A	46	ASN	0	-0.051	-0.044	16.291	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	47	THR	0	-0.037	-0.020	18.933	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	48	ILE	0	0.021	0.003	13.001	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.012	-0.001	16.473	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.963	0.978	17.665	-0.245	-0.245	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.003	0.010	18.583	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.021	-0.001	14.108	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	53	ILE	0	-0.013	0.020	17.442	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	54	ALA	0	-0.009	-0.003	20.024	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.802	-0.876	19.627	0.392	0.392	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.045	-0.037	17.950	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	57	GLN	0	-0.069	-0.040	20.057	-0.064	-0.064	0.000	0.000	0.000	0.000
61	A	58	PRO	0	-0.008	-0.004	23.528	0.019	0.019	0.000	0.000	0.000	0.000
62	A	59	SER	0	-0.036	-0.015	25.860	0.009	0.009	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.818	-0.865	28.868	0.007	0.007	0.000	0.000	0.000	0.000
64	A	61	SER	0	0.030	0.003	30.269	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	62	THR	0	-0.095	-0.064	32.384	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	63	THR	0	-0.052	-0.035	26.554	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	64	PRO	0	-0.006	0.003	26.848	0.010	0.010	0.000	0.000	0.000	0.000
68	A	65	PRO	0	0.057	0.013	22.510	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.032	-0.015	21.416	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	67	PHE	0	-0.023	-0.006	15.442	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	68	LYS	1	0.887	0.952	16.775	0.424	0.424	0.000	0.000	0.000	0.000
72	A	69	PHE	0	0.037	-0.004	13.100	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	70	ALA	0	-0.028	-0.005	11.264	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	71	VAL	0	0.015	0.006	11.092	0.021	0.021	0.000	0.000	0.000	0.000
75	A	72	ASN	0	-0.024	-0.009	8.947	0.079	0.079	0.000	0.000	0.000	0.000
76	A	73	SER	0	0.045	0.017	10.036	0.446	0.446	0.000	0.000	0.000	0.000
77	A	74	THR	0	-0.010	-0.006	8.575	-0.438	-0.438	0.000	0.000	0.000	0.000
78	A	75	ILE	0	0.004	0.012	9.975	0.330	0.330	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.051	-0.027	9.083	-0.139	-0.139	0.000	0.000	0.000	0.000
80	A	77	GLN	0	0.013	0.014	12.345	0.043	0.043	0.000	0.000	0.000	0.000
81	A	78	HIS	0	-0.065	-0.037	13.611	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.012	-0.002	14.062	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	113	GLY	0	0.007	-0.005	10.701	0.049	0.049	0.000	0.000	0.000	0.000
84	A	114	MET	0	-0.018	-0.006	6.322	-0.351	-0.351	0.000	0.000	0.000	0.000
85	A	115	HIS	0	-0.005	0.002	3.857	0.382	0.971	0.005	-0.193	-0.402	-0.001
86	A	116	SER	0	-0.001	-0.007	2.457	-6.286	-3.215	1.571	-2.024	-2.618	-0.012
87	A	117	ALA	0	0.034	0.021	2.339	-1.710	-0.018	3.593	-2.892	-2.393	-0.025
88	A	118	THR	0	-0.004	-0.006	1.911	-14.488	-15.152	6.932	-2.731	-3.537	-0.033
89	A	119	GLY	0	0.025	0.027	3.683	1.274	1.467	0.001	-0.083	-0.111	0.000
90	A	120	ALA	0	-0.013	-0.008	7.168	-0.257	-0.257	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.026	-0.014	9.434	0.275	0.275	0.000	0.000	0.000	0.000
92	A	122	TRP	0	-0.009	-0.008	6.082	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	123	ASN	0	0.047	0.006	13.847	0.041	0.041	0.000	0.000	0.000	0.000
94	A	124	ASP	-1	-0.857	-0.920	12.484	-0.652	-0.652	0.000	0.000	0.000	0.000
95	A	125	LYS	1	0.831	0.910	13.495	0.573	0.573	0.000	0.000	0.000	0.000
96	A	126	THR	0	-0.059	-0.057	15.036	0.092	0.092	0.000	0.000	0.000	0.000
97	A	127	ASP	-1	-0.773	-0.860	12.214	-0.562	-0.562	0.000	0.000	0.000	0.000
98	A	128	GLY	0	0.022	0.002	8.405	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	129	MET	0	-0.039	0.000	2.359	-2.879	-3.285	4.287	-1.093	-2.788	0.000
100	A	130	TRP	0	0.021	0.013	5.477	0.562	0.562	0.000	0.000	0.000	0.000
101	A	131	THR	0	-0.040	-0.028	2.046	-12.157	-12.347	9.555	-3.501	-5.865	0.029
102	A	132	TYR	0	-0.033	-0.039	5.101	-0.923	-0.839	-0.001	-0.008	-0.074	0.000
103	A	133	LYS	1	0.795	0.872	6.404	-1.791	-1.791	0.000	0.000	0.000	0.000
104	A	134	HIS	0	0.042	0.045	7.960	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.896	-0.930	10.226	1.552	1.552	0.000	0.000	0.000	0.000
106	A	136	GLY	0	0.004	0.008	12.180	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	137	ASP	-1	-0.868	-0.948	15.548	0.616	0.616	0.000	0.000	0.000	0.000
108	A	138	GLU	-1	-0.950	-0.995	18.379	0.464	0.464	0.000	0.000	0.000	0.000
109	A	139	SER	0	-0.018	0.004	20.069	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	140	LYS	1	0.798	0.916	17.669	-0.619	-0.619	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.046	0.017	18.860	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	142	MET	0	-0.092	-0.037	15.201	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.753	-0.846	10.484	1.611	1.611	0.000	0.000	0.000	0.000
114	A	144	VAL	0	-0.008	-0.015	10.709	-0.152	-0.152	0.000	0.000	0.000	0.000
115	A	145	VAL	0	-0.025	-0.003	4.293	0.251	0.398	-0.001	-0.017	-0.129	0.000
116	A	146	VAL	0	0.000	-0.006	6.777	-0.747	-0.747	0.000	0.000	0.000	0.000
117	A	147	MET	0	-0.026	-0.016	5.106	1.260	1.260	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.012	0.003	7.022	-0.651	-0.651	0.000	0.000	0.000	0.000
119	A	149	ILE	0	0.003	-0.004	6.091	-0.259	-0.259	0.000	0.000	0.000	0.000
120	A	150	TRP	0	-0.001	-0.002	8.502	0.259	0.259	0.000	0.000	0.000	0.000
121	A	151	ILE	0	-0.020	-0.011	11.670	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	152	ALA	0	0.059	0.036	14.340	0.104	0.104	0.000	0.000	0.000	0.000
123	A	153	VAL	0	-0.065	-0.032	17.557	-0.041	-0.041	0.000	0.000	0.000	0.000

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