FMO DATABASE

FMODB ID: 7GKZK

Calculation Name: 3HQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HQX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FF51

Base Structure: X-ray

Registration Date: 2023-03-14

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-792389.534845
FMO2-HF: Nuclear repulsion	750757.028751
FMO2-HF: Total energy	-41632.506094
FMO2-MP2: Total energy	-41753.089404

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-14.953	-7.837	2.262	-4.433	-4.947	0.022

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	5	GLN	0	-0.069	-0.030	2.308	-9.629	-3.736	1.661	-3.640	-3.915	0.029
4	A	6	PHE	0	-0.020	-0.015	2.653	-4.353	-3.206	0.602	-0.791	-0.959	-0.007
5	A	7	ASP	-1	-0.830	-0.908	5.288	2.414	2.490	-0.001	-0.002	-0.073	0.000
6	A	8	HIS	0	-0.045	-0.029	7.092	-0.289	-0.289	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.007	0.016	8.844	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.034	-0.009	11.560	0.129	0.129	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.023	0.004	12.804	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.042	-0.015	15.374	0.072	0.072	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.979	0.968	18.629	0.099	0.099	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.864	0.931	20.474	0.219	0.219	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.028	0.029	20.665	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.016	0.001	20.418	0.066	0.066	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.011	0.000	21.889	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.014	0.007	22.613	0.018	0.018	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.033	-0.002	23.583	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.007	0.004	27.808	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.018	-0.014	26.034	0.011	0.011	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.040	0.033	24.251	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	CYS	0	-0.034	0.009	20.230	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.022	-0.007	19.883	0.039	0.039	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.009	0.017	16.696	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	26	HIS	0	-0.016	-0.018	15.526	0.093	0.093	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.001	0.010	15.445	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	28	VAL	0	0.009	0.005	10.033	0.091	0.091	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.046	-0.032	13.449	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.050	0.009	7.664	0.000	0.000	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.896	-0.954	12.684	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.868	-0.898	14.224	-0.455	-0.455	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.046	-0.022	16.143	0.029	0.029	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.078	-0.056	13.907	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.923	0.945	14.686	0.363	0.363	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.860	0.942	8.249	1.368	1.368	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.010	0.003	13.057	0.114	0.114	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.001	0.005	9.539	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.021	-0.023	12.578	0.173	0.173	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.000	0.021	14.001	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.017	-0.019	16.658	0.049	0.049	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.041	-0.024	19.033	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.010	0.011	21.686	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.013	0.007	23.422	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.943	-0.975	25.929	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.031	-0.022	28.945	0.008	0.008	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.016	-0.008	26.125	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.036	-0.003	22.774	0.014	0.014	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.023	-0.020	24.506	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	50	PHE	0	0.000	-0.006	21.346	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.926	-0.969	24.184	-0.206	-0.206	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.015	-0.014	21.423	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	HIS	0	-0.043	-0.013	23.907	0.032	0.032	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.010	-0.005	20.285	0.019	0.019	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.004	-0.010	19.927	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.895	-0.941	17.006	-0.506	-0.506	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.915	0.959	8.094	1.252	1.252	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.000	0.014	13.195	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.904	-0.951	5.237	-3.514	-3.514	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.004	-0.005	10.116	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	61	ILE	0	0.011	0.001	5.584	-0.151	-0.151	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.030	-0.028	8.386	0.098	0.098	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.083	0.052	11.495	0.041	0.041	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.839	-0.929	14.388	-0.305	-0.305	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.037	0.005	16.270	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.921	0.949	18.849	0.244	0.244	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.028	0.006	18.650	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.917	0.979	21.928	0.212	0.212	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.033	0.002	19.778	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.020	-0.008	23.906	0.022	0.022	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.936	-0.966	26.550	-0.165	-0.165	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.063	-0.023	26.365	0.021	0.021	0.000	0.000	0.000	0.000
71	A	73	THR	0	0.005	-0.016	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.986	-0.992	28.315	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.038	-0.028	24.580	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.918	-0.948	20.983	-0.251	-0.251	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.061	-0.030	18.952	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	PHE	0	0.007	0.007	14.718	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.867	0.905	14.217	0.282	0.282	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.006	0.009	9.574	-0.055	-0.055	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.013	-0.003	7.334	0.170	0.170	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.033	0.001	8.409	0.120	0.120	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.004	-0.012	9.805	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.007	0.013	12.184	0.106	0.106	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.006	-0.002	15.405	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.016	0.009	17.602	0.041	0.041	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.030	0.019	20.454	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.046	0.019	23.144	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.097	-0.057	24.539	0.013	0.013	0.000	0.000	0.000	0.000
88	A	90	SER	0	0.024	0.022	25.013	0.014	0.014	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.050	0.025	24.912	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.014	0.002	18.880	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.895	0.965	23.700	0.217	0.217	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.004	0.002	17.750	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.864	-0.935	22.305	-0.204	-0.204	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.030	-0.038	19.490	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.854	-0.917	21.695	-0.200	-0.200	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.993	-0.999	19.358	-0.211	-0.211	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.035	-0.026	16.261	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.036	0.005	14.784	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.882	-0.941	11.314	-0.731	-0.731	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.008	-0.024	10.855	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.026	0.006	7.278	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.029	-0.008	10.474	0.082	0.082	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.027	-0.015	7.249	0.216	0.216	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.051	0.017	12.686	0.104	0.104	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.994	-0.994	13.700	-0.591	-0.591	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)