FMO DATABASE

FMODB ID: Q1J3Y

Calculation Name: 2HQL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQL

Chain ID: A

ChEMBL ID:

UniProt ID: P75224

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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-814124.902305
FMO2-HF: Nuclear repulsion	770935.893042
FMO2-HF: Total energy	-43189.009263
FMO2-MP2: Total energy	-43316.314597

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.
1.171	3.065	0.012	-0.648	-1.257	0.001

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 : 0.043 / 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

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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	ASN	0	-0.034	-0.030	3.501	-0.161	1.660	0.013	-0.642	-1.191	0.001
4	A	4	ARG	1	0.933	0.970	5.258	0.164	0.237	-0.001	-0.006	-0.066	0.000
5	A	5	VAL	0	-0.002	0.014	8.571	0.111	0.111	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.040	0.008	11.986	0.012	0.012	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.041	-0.008	15.449	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.899	-0.961	18.319	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.000	-0.009	21.878	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.934	-0.979	24.487	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.039	-0.040	25.523	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.883	-0.954	26.920	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.055	-0.025	27.516	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.000	-0.016	25.788	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.044	-0.020	25.649	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.007	-0.007	24.072	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.020	0.018	23.148	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.075	0.018	25.300	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.915	0.960	26.034	0.103	0.103	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.948	0.975	25.743	0.074	0.074	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.010	0.001	20.298	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.025	0.015	20.317	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.025	0.004	20.966	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.017	-0.010	20.143	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.026	0.019	21.437	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.016	0.000	21.795	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.046	0.026	21.611	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.983	1.009	23.547	0.050	0.050	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.036	-0.032	20.756	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.034	-0.014	24.859	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.903	0.947	22.849	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.040	0.014	27.166	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.013	-0.010	28.406	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.013	0.015	30.729	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.908	-0.958	33.357	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.886	0.949	33.891	0.037	0.037	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.011	31.226	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.045	-0.022	28.009	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.061	-0.055	27.740	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.757	-0.850	22.242	-0.090	-0.090	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.006	-0.016	23.364	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.002	0.003	17.845	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.012	0.013	18.667	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.004	0.005	17.095	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.015	0.002	12.822	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.059	0.038	16.615	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.003	-0.031	16.234	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.019	0.006	18.562	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.035	0.003	20.851	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.089	0.045	16.520	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.022	0.006	20.601	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.001	-0.020	21.912	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.964	-0.966	21.837	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.014	0.022	20.136	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.852	-0.928	23.603	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.908	0.947	26.817	0.033	0.033	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.022	-0.024	25.084	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.022	0.015	25.808	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.876	0.952	28.232	0.052	0.052	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.898	0.959	30.682	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.059	-0.028	28.097	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LYS	1	1.004	1.009	30.045	0.029	0.029	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.034	0.044	27.005	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.004	-0.013	21.868	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.070	0.038	21.163	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.046	-0.040	15.569	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.900	-0.954	10.952	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.024	-0.008	11.780	0.023	0.023	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.011	0.010	6.105	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.023	0.012	8.337	0.107	0.107	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.829	0.908	5.658	1.017	1.017	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.016	-0.009	10.122	0.079	0.079	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.017	0.000	12.527	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.009	0.003	15.256	0.019	0.019	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.932	-0.947	17.016	-0.180	-0.180	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.918	0.920	20.398	0.236	0.236	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.947	0.995	21.734	0.170	0.170	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.002	-0.003	21.742	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.856	-0.941	18.669	-0.278	-0.278	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.044	-0.003	18.052	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.021	0.003	12.318	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.918	0.972	15.356	0.215	0.215	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.052	0.015	12.803	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.061	-0.017	13.454	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.007	-0.001	12.421	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.855	-0.910	9.969	-0.525	-0.525	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.036	-0.026	11.985	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.016	0.006	9.981	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.900	0.940	13.355	0.029	0.029	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.052	0.037	16.422	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.023	-0.023	16.893	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.016	0.004	21.974	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.043	0.028	25.756	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.902	0.946	27.378	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.067	-0.046	25.334	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.898	-0.926	25.605	0.028	0.028	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.073	-0.031	19.249	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.055	0.008	20.546	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.063	-0.027	15.353	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.839	-0.905	17.034	0.156	0.156	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.116	-0.060	13.776	0.013	0.013	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.922	0.951	14.473	-0.268	-0.268	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.885	-0.947	14.175	0.390	0.390	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.022	0.005	13.113	0.018	0.018	0.000	0.000	0.000	0.000

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