FMO DATABASE

FMODB ID: K3M63

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

Total energy (hartree)

FMO2-HF: Electronic energy	-813646.70816
FMO2-HF: Nuclear repulsion	770456.854849
FMO2-HF: Total energy	-43189.853311
FMO2-MP2: Total energy	-43317.089807

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.
0.65	3.027	0.025	-0.93	-1.472	0.003

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 : 0.064 / q_NPA : 0.038

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	-0.035	-0.039	3.405	-0.072	2.233	0.026	-0.924	-1.407	0.003
4	A	4	ARG	1	0.853	0.900	5.228	0.618	0.690	-0.001	-0.006	-0.065	0.000
5	A	5	VAL	0	-0.008	0.012	8.682	0.186	0.186	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.040	0.011	12.002	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.045	-0.008	15.546	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.824	-0.900	18.304	-0.128	-0.128	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.021	0.003	21.943	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.904	-0.970	24.423	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.044	-0.045	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.803	-0.877	26.808	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.046	-0.024	27.436	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.029	-0.005	25.963	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.059	-0.023	25.603	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.017	0.002	24.208	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.017	0.012	23.042	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.077	0.020	25.216	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.916	0.959	25.997	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.893	0.948	25.694	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	0.013	20.857	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.033	0.019	20.264	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.053	-0.013	20.929	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.009	-0.006	20.267	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.016	0.011	21.407	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.000	0.009	21.753	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.032	0.016	21.436	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.904	0.956	23.468	0.083	0.083	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.040	-0.036	20.759	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.016	-0.008	24.827	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.892	0.948	22.677	0.120	0.120	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.048	0.015	27.187	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.024	-0.014	28.458	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.020	0.018	30.753	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.915	-0.962	33.242	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.894	0.952	33.895	0.061	0.061	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.002	0.011	31.167	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.035	-0.033	28.104	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.001	-0.023	27.397	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.822	-0.871	22.217	-0.134	-0.134	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.046	-0.049	23.330	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.003	0.001	17.504	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.009	0.010	18.568	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.001	0.005	17.071	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.018	-0.021	12.416	0.032	0.032	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.058	0.036	16.610	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.003	-0.030	16.138	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.028	0.012	18.549	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.025	-0.004	20.857	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.095	0.048	16.624	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.017	0.009	20.647	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.027	-0.004	21.923	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.960	-0.963	22.016	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.027	0.027	20.266	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.829	-0.899	23.639	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.920	0.954	26.835	0.059	0.059	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.021	-0.015	25.139	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.010	-0.014	25.902	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.802	0.912	28.263	0.061	0.061	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.873	0.944	30.749	0.067	0.067	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.013	-0.011	28.325	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	LYS	1	1.000	1.020	30.090	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.056	0.051	26.960	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.036	-0.030	21.912	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.008	-0.012	21.240	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.063	-0.044	15.789	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.815	-0.883	11.310	-0.591	-0.591	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.012	-0.012	11.852	0.048	0.048	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.010	0.006	6.105	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.029	0.016	8.160	0.188	0.188	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.812	0.882	5.585	0.434	0.434	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.017	-0.013	9.973	0.033	0.033	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.040	-0.005	12.404	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.002	0.003	15.279	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.835	-0.897	17.760	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.940	0.940	21.139	0.068	0.068	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.935	0.987	22.694	0.074	0.074	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.019	0.002	22.336	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.832	-0.931	19.777	-0.135	-0.135	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.044	-0.001	18.472	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.004	-0.006	13.214	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.826	0.911	15.785	0.125	0.125	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.044	0.012	12.363	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.044	-0.014	13.344	0.030	0.030	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.009	-0.004	12.460	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.789	-0.846	10.045	-0.301	-0.301	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.032	-0.024	12.008	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.024	-0.004	10.029	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.866	0.928	13.437	0.230	0.230	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.047	0.037	16.530	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.014	-0.006	17.277	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.009	0.000	22.095	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.043	0.030	25.880	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.913	0.950	27.487	0.064	0.064	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.062	-0.037	25.471	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.910	-0.929	25.741	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.060	-0.030	19.338	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.073	0.018	20.691	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.076	-0.030	15.538	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.807	-0.894	17.044	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.080	-0.021	13.766	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.821	0.892	14.519	0.061	0.061	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.840	-0.922	13.799	0.099	0.099	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.054	-0.021	13.153	0.055	0.055	0.000	0.000	0.000	0.000

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