FMO DATABASE

FMODB ID: 4384N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-811904.066236
FMO2-HF: Nuclear repulsion	768713.617949
FMO2-HF: Total energy	-43190.448287
FMO2-MP2: Total energy	-43317.63301

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.
0.196	2.129	0.016	-0.477	-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 : 0.046 / q_NPA : 0.024

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	-0.045	-0.030	3.210	-0.161	1.716	0.017	-0.470	-1.424	0.003
4	A	4	ARG	1	0.866	0.902	4.886	0.039	0.095	-0.001	-0.007	-0.048	0.000
5	A	5	VAL	0	0.000	0.012	8.674	0.198	0.198	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.030	0.007	11.674	-0.040	-0.040	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.034	-0.008	15.415	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.827	-0.890	18.033	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.011	0.013	21.792	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.890	-0.960	24.419	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.038	-0.024	25.393	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.808	-0.868	26.784	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.008	-0.013	26.795	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.023	-0.007	26.149	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.028	-0.001	25.770	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.013	-0.002	24.278	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.016	-0.001	23.047	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.040	0.004	25.196	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.934	0.967	26.187	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.872	0.944	25.911	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.009	0.019	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.037	0.017	20.360	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.062	-0.014	21.181	0.009	0.009	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.035	0.006	20.295	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.020	-0.010	21.484	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	0.007	21.626	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.029	-0.007	21.066	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.878	0.938	23.118	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.030	-0.033	20.258	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.020	-0.002	24.745	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.874	0.935	22.565	0.048	0.048	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.036	0.002	27.110	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.033	-0.011	28.105	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.037	0.019	30.545	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.906	-0.965	33.091	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.902	0.954	33.458	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.006	0.016	31.275	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.043	-0.023	27.876	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.013	-0.017	26.730	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.837	-0.881	21.977	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.048	-0.062	22.806	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	0.008	0.011	17.703	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.001	-0.003	18.277	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.003	0.010	16.984	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.050	-0.045	12.576	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.048	0.041	16.562	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.014	-0.028	16.472	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.035	0.018	18.935	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.004	-0.015	21.179	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.102	0.060	16.867	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.015	0.009	20.871	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.038	0.006	22.211	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.973	-0.977	22.376	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.036	0.027	20.440	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.855	-0.911	23.890	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.926	0.947	27.137	0.048	0.048	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.003	0.003	25.583	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.016	-0.015	26.265	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.831	0.922	28.656	0.043	0.043	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.868	0.949	31.061	0.044	0.044	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.008	-0.014	28.775	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.992	1.017	30.138	0.034	0.034	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.054	0.035	27.077	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.052	-0.033	22.322	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.024	-0.019	21.637	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.078	-0.047	16.156	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.791	-0.869	11.673	-0.391	-0.391	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.002	-0.012	12.197	0.020	0.020	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.029	0.002	6.446	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.028	0.017	7.740	0.121	0.121	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.803	0.873	5.868	0.408	0.408	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.001	-0.012	10.131	0.029	0.029	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.047	-0.030	12.465	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.004	0.020	15.515	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.785	-0.877	17.460	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.969	0.998	20.913	0.035	0.035	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.826	0.890	22.824	0.049	0.049	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.053	0.024	22.608	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.852	-0.936	19.698	-0.078	-0.078	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	0.008	18.484	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.014	-0.002	13.124	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.835	0.916	15.025	0.067	0.067	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.009	-0.005	12.144	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.047	-0.012	13.258	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.010	0.002	12.347	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.757	-0.818	10.252	-0.294	-0.294	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.036	-0.021	12.271	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.002	-0.005	10.195	0.008	0.008	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.850	0.917	13.547	0.161	0.161	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.044	0.036	16.879	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.019	-0.002	17.621	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASN	0	0.011	0.000	22.599	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.045	0.033	26.411	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.892	0.934	28.018	0.039	0.039	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.046	-0.013	26.069	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.886	-0.928	26.274	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.039	-0.024	20.114	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.026	0.014	22.127	0.006	0.006	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.045	-0.023	15.811	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.802	-0.878	17.529	0.028	0.028	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.108	-0.057	13.122	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.816	0.870	14.255	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.800	-0.873	13.693	0.210	0.210	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.084	-0.041	13.155	0.020	0.020	0.000	0.000	0.000	0.000

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