FMO DATABASE

FMODB ID: 4N42N

Calculation Name: 2HQL-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HQL

Chain ID: A

ChEMBL ID:

UniProt ID: P75224

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-817902.97915
FMO2-HF: Nuclear repulsion	774562.822963
FMO2-HF: Total energy	-43340.156187
FMO2-MP2: Total energy	-43467.889762

3D Structure Molmil

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.919	1.65	-0.006	-0.337	-0.388	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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].
3	A	2	LEU	0	-0.027	0.009	3.819	1.272	2.003	-0.006	-0.337	-0.388
4	A	3	ASN	0	-0.031	-0.029	5.789	0.197	0.197	0.000	0.000	0.000
5	A	4	ARG	1	0.932	0.969	7.491	0.118	0.118	0.000	0.000	0.000
6	A	5	VAL	0	-0.002	0.014	10.369	-0.064	-0.064	0.000	0.000	0.000
7	A	6	PHE	0	0.041	0.009	13.673	0.053	0.053	0.000	0.000	0.000
8	A	7	LEU	0	-0.040	-0.007	17.028	-0.018	-0.018	0.000	0.000	0.000
9	A	8	GLU	-1	-0.899	-0.962	19.799	0.039	0.039	0.000	0.000	0.000
10	A	9	GLY	0	-0.002	-0.010	23.202	-0.010	-0.010	0.000	0.000	0.000
11	A	10	GLU	-1	-0.931	-0.979	25.776	0.033	0.033	0.000	0.000	0.000
12	A	11	ILE	0	-0.040	-0.040	26.120	0.000	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.885	-0.955	27.621	0.016	0.016	0.000	0.000	0.000
14	A	13	SER	0	-0.058	-0.026	28.019	0.000	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.002	-0.015	25.785	0.005	0.005	0.000	0.000	0.000
16	A	15	CYS	0	-0.047	-0.022	25.511	-0.004	-0.004	0.000	0.000	0.000
17	A	16	TRP	0	-0.008	-0.009	23.160	0.010	0.010	0.000	0.000	0.000
18	A	17	SER	0	0.021	0.018	22.080	-0.008	-0.008	0.000	0.000	0.000
19	A	18	VAL	0	0.075	0.018	24.483	0.000	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.915	0.959	24.606	-0.111	-0.111	0.000	0.000	0.000
21	A	20	LYS	1	0.947	0.975	24.731	-0.082	-0.082	0.000	0.000	0.000
22	A	21	THR	0	-0.009	0.002	18.895	0.002	0.002	0.000	0.000	0.000
23	A	22	GLY	0	0.024	0.014	19.471	0.028	0.028	0.000	0.000	0.000
24	A	23	PHE	0	-0.023	0.004	20.331	-0.018	-0.018	0.000	0.000	0.000
25	A	24	LEU	0	0.017	-0.010	19.965	0.010	0.010	0.000	0.000	0.000
26	A	25	VAL	0	0.025	0.019	21.568	-0.009	-0.009	0.000	0.000	0.000
27	A	26	THR	0	-0.015	0.001	22.207	-0.002	-0.002	0.000	0.000	0.000
28	A	27	ILE	0	-0.044	0.028	22.469	0.000	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.980	1.008	24.912	-0.017	-0.017	0.000	0.000	0.000
30	A	29	GLN	0	-0.035	-0.032	22.950	-0.003	-0.003	0.000	0.000	0.000
31	A	30	MET	0	-0.036	-0.014	26.991	-0.002	-0.002	0.000	0.000	0.000
32	A	31	ARG	1	0.906	0.948	26.569	0.040	0.040	0.000	0.000	0.000
33	A	32	PHE	0	0.040	0.014	30.251	0.003	0.003	0.000	0.000	0.000
34	A	33	PHE	0	-0.012	-0.010	32.044	-0.004	-0.004	0.000	0.000	0.000
35	A	34	GLY	0	0.012	0.014	34.531	0.002	0.002	0.000	0.000	0.000
36	A	35	GLU	-1	-0.907	-0.958	37.329	-0.018	-0.018	0.000	0.000	0.000
37	A	36	ARG	1	0.885	0.948	37.430	0.017	0.017	0.000	0.000	0.000
38	A	37	LEU	0	0.015	0.012	33.979	-0.002	-0.002	0.000	0.000	0.000
39	A	38	PHE	0	-0.044	-0.022	30.966	0.002	0.002	0.000	0.000	0.000
40	A	39	THR	0	-0.062	-0.055	30.099	0.002	0.002	0.000	0.000	0.000
41	A	40	ASP	-1	-0.757	-0.851	24.939	-0.036	-0.036	0.000	0.000	0.000
42	A	41	TYR	0	-0.007	-0.017	25.474	0.005	0.005	0.000	0.000	0.000
43	A	42	TYR	0	0.002	0.002	20.113	-0.008	-0.008	0.000	0.000	0.000
44	A	43	VAL	0	0.012	0.013	19.795	0.008	0.008	0.000	0.000	0.000
45	A	44	ILE	0	0.009	0.007	17.555	0.002	0.002	0.000	0.000	0.000
46	A	45	TYR	0	0.009	0.001	12.217	-0.022	-0.022	0.000	0.000	0.000
47	A	46	ALA	0	0.065	0.041	16.305	0.020	0.020	0.000	0.000	0.000
48	A	47	ASN	0	-0.003	-0.033	15.251	0.000	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.017	0.005	17.585	0.008	0.008	0.000	0.000	0.000
50	A	49	GLN	0	0.034	0.002	19.636	-0.022	-0.022	0.000	0.000	0.000
51	A	50	LEU	0	0.091	0.046	16.147	-0.021	-0.021	0.000	0.000	0.000
52	A	51	ALA	0	-0.020	0.007	19.986	-0.015	-0.015	0.000	0.000	0.000
53	A	52	TYR	0	-0.008	-0.023	21.278	-0.023	-0.023	0.000	0.000	0.000
54	A	53	GLU	-1	-0.958	-0.964	21.295	0.154	0.154	0.000	0.000	0.000
55	A	54	LEU	0	0.013	0.022	20.054	-0.014	-0.014	0.000	0.000	0.000
56	A	55	GLU	-1	-0.849	-0.928	23.476	0.072	0.072	0.000	0.000	0.000
57	A	56	LYS	1	0.906	0.947	26.574	-0.105	-0.105	0.000	0.000	0.000
58	A	57	HIS	0	-0.022	-0.024	25.446	-0.007	-0.007	0.000	0.000	0.000
59	A	58	THR	0	0.019	0.016	25.948	-0.009	-0.009	0.000	0.000	0.000
60	A	59	LYS	1	0.875	0.952	28.405	-0.067	-0.067	0.000	0.000	0.000
61	A	60	LYS	1	0.899	0.960	30.887	-0.064	-0.064	0.000	0.000	0.000
62	A	61	TYR	0	-0.058	-0.028	28.492	-0.005	-0.005	0.000	0.000	0.000
63	A	62	LYS	1	1.000	1.007	30.554	-0.024	-0.024	0.000	0.000	0.000
64	A	63	THR	0	0.036	0.045	28.097	0.001	0.001	0.000	0.000	0.000
65	A	64	ILE	0	0.004	-0.014	22.361	0.007	0.007	0.000	0.000	0.000
66	A	65	SER	0	0.069	0.037	22.272	-0.006	-0.006	0.000	0.000	0.000
67	A	66	ILE	0	-0.049	-0.041	16.272	0.014	0.014	0.000	0.000	0.000
68	A	67	GLU	-1	-0.896	-0.952	11.980	0.220	0.220	0.000	0.000	0.000
69	A	68	GLY	0	0.019	-0.009	12.406	0.035	0.035	0.000	0.000	0.000
70	A	69	ILE	0	-0.007	0.011	6.544	-0.021	-0.021	0.000	0.000	0.000
71	A	70	LEU	0	0.021	0.011	9.748	0.011	0.011	0.000	0.000	0.000
72	A	71	ARG	1	0.832	0.910	5.262	-0.618	-0.618	0.000	0.000	0.000
73	A	72	THR	0	0.018	-0.008	11.304	-0.016	-0.016	0.000	0.000	0.000
74	A	73	TYR	0	-0.017	-0.001	13.759	0.023	0.023	0.000	0.000	0.000
75	A	74	LEU	0	0.011	0.003	16.505	-0.010	-0.010	0.000	0.000	0.000
76	A	75	GLU	-1	-0.934	-0.948	19.451	0.008	0.008	0.000	0.000	0.000
77	A	76	ARG	1	0.912	0.918	22.911	-0.012	-0.012	0.000	0.000	0.000
78	A	77	LYS	1	0.950	0.995	24.664	0.003	0.003	0.000	0.000	0.000
79	A	78	SER	0	0.003	-0.003	25.373	-0.001	-0.001	0.000	0.000	0.000
80	A	79	GLU	-1	-0.855	-0.940	23.246	-0.063	-0.063	0.000	0.000	0.000
81	A	80	ILE	0	-0.046	-0.004	21.708	-0.010	-0.010	0.000	0.000	0.000
82	A	81	TRP	0	0.023	0.004	15.009	0.008	0.008	0.000	0.000	0.000
83	A	82	LYS	1	0.915	0.972	18.662	0.019	0.019	0.000	0.000	0.000
84	A	83	THR	0	0.056	0.017	15.085	-0.010	-0.010	0.000	0.000	0.000
85	A	84	THR	0	-0.065	-0.019	14.852	0.024	0.024	0.000	0.000	0.000
86	A	85	ILE	0	0.008	-0.001	13.384	-0.007	-0.007	0.000	0.000	0.000
87	A	86	GLU	-1	-0.855	-0.911	9.421	0.569	0.569	0.000	0.000	0.000
88	A	87	ILE	0	-0.035	-0.026	12.256	0.022	0.022	0.000	0.000	0.000
89	A	88	VAL	0	-0.018	0.006	10.221	0.042	0.042	0.000	0.000	0.000
90	A	89	LYS	1	0.900	0.941	13.383	-0.152	-0.152	0.000	0.000	0.000
91	A	90	ILE	0	0.049	0.035	16.694	-0.022	-0.022	0.000	0.000	0.000
92	A	91	PHE	0	-0.020	-0.022	17.848	0.008	0.008	0.000	0.000	0.000
93	A	92	ASN	0	0.016	0.003	22.648	-0.004	-0.004	0.000	0.000	0.000
94	A	93	PRO	0	0.042	0.029	26.406	-0.005	-0.005	0.000	0.000	0.000
95	A	94	LYS	1	0.900	0.945	28.233	-0.050	-0.050	0.000	0.000	0.000
96	A	95	ASN	0	-0.068	-0.047	26.176	0.005	0.005	0.000	0.000	0.000
97	A	96	GLU	-1	-0.899	-0.928	26.765	0.014	0.014	0.000	0.000	0.000
98	A	97	ILE	0	-0.075	-0.031	20.503	0.004	0.004	0.000	0.000	0.000
99	A	98	VAL	0	0.056	0.008	21.790	-0.005	-0.005	0.000	0.000	0.000
100	A	99	ILE	0	-0.067	-0.030	16.982	0.008	0.008	0.000	0.000	0.000
101	A	100	ASP	-1	-0.843	-0.907	18.317	-0.062	-0.062	0.000	0.000	0.000
102	A	101	TYR	0	-0.127	-0.066	15.641	0.007	0.007	0.000	0.000	0.000
103	A	102	LYS	1	0.902	0.938	16.076	0.046	0.046	0.000	0.000	0.000
104	A	103	GLU	-1	-0.931	-0.976	16.500	-0.214	-0.214	0.000	0.000	0.000
105	A	104	ILE	-1	-0.935	-0.941	14.775	-0.195	-0.195	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )