FMO DATABASE

FMODB ID: 63JNZ

Calculation Name: 3HQX-A-Xray312

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: 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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-798220.340064
FMO2-HF: Nuclear repulsion	756416.905417
FMO2-HF: Total energy	-41803.434647
FMO2-MP2: Total energy	-41924.546027

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
1.101	2.067	-0.006	-0.413	-0.546	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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].
3	A	4	ALA	0	0.022	0.017	3.852	0.700	1.549	-0.006	-0.403	-0.439
4	A	5	GLN	0	-0.068	-0.025	6.612	0.407	0.407	0.000	0.000	0.000
5	A	6	PHE	0	-0.020	-0.015	6.272	-0.174	-0.174	0.000	0.000	0.000
6	A	7	ASP	-1	-0.829	-0.908	8.662	-0.553	-0.553	0.000	0.000	0.000
7	A	8	HIS	0	-0.047	-0.030	10.975	0.074	0.074	0.000	0.000	0.000
8	A	9	VAL	0	0.006	0.016	11.318	0.042	0.042	0.000	0.000	0.000
9	A	10	THR	0	-0.033	-0.009	14.298	-0.013	-0.013	0.000	0.000	0.000
10	A	11	VAL	0	0.021	0.004	15.325	0.016	0.016	0.000	0.000	0.000
11	A	12	ILE	0	-0.041	-0.015	17.829	-0.006	-0.006	0.000	0.000	0.000
12	A	13	LYS	1	0.981	0.968	20.719	0.033	0.033	0.000	0.000	0.000
13	A	14	LYS	1	0.863	0.930	22.941	-0.011	-0.011	0.000	0.000	0.000
14	A	15	SER	0	0.028	0.029	22.072	0.007	0.007	0.000	0.000	0.000
15	A	16	ASN	0	-0.015	0.002	21.104	-0.002	-0.002	0.000	0.000	0.000
16	A	17	VAL	0	0.009	0.000	22.769	0.000	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.017	0.007	23.051	0.002	0.002	0.000	0.000	0.000
18	A	19	PHE	0	0.033	-0.002	23.730	-0.006	-0.006	0.000	0.000	0.000
19	A	20	GLY	0	-0.008	0.004	28.235	-0.003	-0.003	0.000	0.000	0.000
20	A	21	GLY	0	-0.018	-0.014	26.910	-0.004	-0.004	0.000	0.000	0.000
21	A	22	LEU	0	0.038	0.033	24.864	-0.004	-0.004	0.000	0.000	0.000
22	A	23	CYS	0	-0.029	0.010	20.643	0.004	0.004	0.000	0.000	0.000
23	A	24	ILE	0	-0.025	-0.007	20.676	-0.002	-0.002	0.000	0.000	0.000
24	A	25	SER	0	0.007	0.016	17.467	0.004	0.004	0.000	0.000	0.000
25	A	26	HIS	0	-0.014	-0.018	17.159	-0.012	-0.012	0.000	0.000	0.000
26	A	27	THR	0	-0.003	0.009	16.283	0.012	0.012	0.000	0.000	0.000
27	A	28	VAL	0	0.014	0.006	11.725	-0.028	-0.028	0.000	0.000	0.000
28	A	29	GLN	0	-0.049	-0.033	14.452	0.046	0.046	0.000	0.000	0.000
29	A	30	PHE	0	0.051	0.009	8.894	-0.019	-0.019	0.000	0.000	0.000
30	A	31	GLU	-1	-0.896	-0.954	13.924	-0.028	-0.028	0.000	0.000	0.000
31	A	32	ASP	-1	-0.869	-0.898	13.624	0.205	0.205	0.000	0.000	0.000
32	A	33	GLY	0	-0.046	-0.022	16.371	0.007	0.007	0.000	0.000	0.000
33	A	34	THR	0	-0.078	-0.056	13.240	0.012	0.012	0.000	0.000	0.000
34	A	35	LYS	1	0.923	0.945	14.731	-0.130	-0.130	0.000	0.000	0.000
35	A	36	LYS	1	0.857	0.940	7.645	-0.551	-0.551	0.000	0.000	0.000
36	A	37	THR	0	-0.007	0.005	13.019	-0.053	-0.053	0.000	0.000	0.000
37	A	38	LEU	0	-0.002	0.005	10.834	0.046	0.046	0.000	0.000	0.000
38	A	39	GLY	0	0.020	-0.023	13.509	-0.021	-0.021	0.000	0.000	0.000
39	A	40	VAL	0	0.004	0.022	14.857	-0.004	-0.004	0.000	0.000	0.000
40	A	41	ILE	0	-0.019	-0.020	17.550	0.009	0.009	0.000	0.000	0.000
41	A	42	LEU	0	-0.040	-0.024	19.767	-0.010	-0.010	0.000	0.000	0.000
42	A	43	PRO	0	0.004	0.010	22.496	0.007	0.007	0.000	0.000	0.000
43	A	44	THR	0	-0.008	0.008	23.779	0.002	0.002	0.000	0.000	0.000
44	A	45	GLU	-1	-0.945	-0.976	26.327	0.013	0.013	0.000	0.000	0.000
45	A	46	GLN	0	-0.031	-0.022	29.145	0.004	0.004	0.000	0.000	0.000
46	A	47	PRO	0	-0.017	-0.008	26.008	0.001	0.001	0.000	0.000	0.000
47	A	48	LEU	0	-0.035	-0.003	22.980	-0.003	-0.003	0.000	0.000	0.000
48	A	49	THR	0	-0.024	-0.020	24.242	0.010	0.010	0.000	0.000	0.000
49	A	50	PHE	0	0.002	-0.005	21.444	-0.007	-0.007	0.000	0.000	0.000
50	A	51	GLU	-1	-0.925	-0.969	23.782	0.083	0.083	0.000	0.000	0.000
51	A	52	THR	0	-0.016	-0.015	20.490	-0.005	-0.005	0.000	0.000	0.000
52	A	53	HIS	0	-0.046	-0.014	23.117	-0.014	-0.014	0.000	0.000	0.000
53	A	54	VAL	0	0.014	-0.003	19.270	-0.002	-0.002	0.000	0.000	0.000
54	A	55	PRO	0	-0.001	-0.009	18.423	-0.001	-0.001	0.000	0.000	0.000
55	A	56	GLU	-1	-0.894	-0.940	15.891	0.203	0.203	0.000	0.000	0.000
56	A	57	ARG	1	0.913	0.957	6.417	-1.270	-1.270	0.000	0.000	0.000
57	A	58	MET	0	0.001	0.015	12.274	0.024	0.024	0.000	0.000	0.000
58	A	59	GLU	-1	-0.907	-0.953	4.583	1.478	1.595	0.000	-0.010	-0.107
59	A	60	ILE	0	-0.004	-0.004	9.420	-0.092	-0.092	0.000	0.000	0.000
60	A	61	ILE	0	0.010	0.001	6.504	0.015	0.015	0.000	0.000	0.000
61	A	62	SER	0	-0.031	-0.028	9.046	-0.108	-0.108	0.000	0.000	0.000
62	A	63	GLY	0	0.084	0.053	12.349	0.031	0.031	0.000	0.000	0.000
63	A	64	GLU	-1	-0.839	-0.928	14.615	0.042	0.042	0.000	0.000	0.000
64	A	65	CYS	0	-0.037	0.004	16.008	0.003	0.003	0.000	0.000	0.000
65	A	66	ARG	1	0.919	0.949	18.696	-0.041	-0.041	0.000	0.000	0.000
66	A	67	VAL	0	0.031	0.007	17.997	-0.006	-0.006	0.000	0.000	0.000
67	A	68	LYS	1	0.916	0.979	21.237	-0.071	-0.071	0.000	0.000	0.000
68	A	69	ILE	0	0.031	0.001	18.594	-0.001	-0.001	0.000	0.000	0.000
69	A	70	ALA	0	-0.017	-0.007	22.796	-0.005	-0.005	0.000	0.000	0.000
70	A	71	ASP	-1	-0.937	-0.965	25.354	0.080	0.080	0.000	0.000	0.000
71	A	72	SER	0	-0.062	-0.023	25.140	-0.010	-0.010	0.000	0.000	0.000
72	A	73	THR	0	0.002	-0.017	27.312	-0.002	-0.002	0.000	0.000	0.000
73	A	74	GLU	-1	-0.985	-0.992	27.298	0.056	0.056	0.000	0.000	0.000
74	A	75	SER	0	-0.039	-0.028	23.883	0.009	0.009	0.000	0.000	0.000
75	A	76	GLU	-1	-0.917	-0.948	19.855	0.160	0.160	0.000	0.000	0.000
76	A	77	LEU	0	-0.063	-0.030	18.378	-0.003	-0.003	0.000	0.000	0.000
77	A	78	PHE	0	0.008	0.008	13.991	0.022	0.022	0.000	0.000	0.000
78	A	79	ARG	1	0.865	0.903	13.930	-0.068	-0.068	0.000	0.000	0.000
79	A	80	ALA	0	0.009	0.011	10.031	0.060	0.060	0.000	0.000	0.000
80	A	81	GLY	0	-0.015	-0.004	6.783	-0.051	-0.051	0.000	0.000	0.000
81	A	82	GLN	0	-0.035	0.000	7.645	0.184	0.184	0.000	0.000	0.000
82	A	83	SER	0	0.004	-0.013	8.463	0.096	0.096	0.000	0.000	0.000
83	A	84	PHE	0	-0.005	0.014	10.885	-0.044	-0.044	0.000	0.000	0.000
84	A	85	TYR	0	0.003	-0.003	14.111	0.019	0.019	0.000	0.000	0.000
85	A	86	VAL	0	0.014	0.007	16.108	-0.034	-0.034	0.000	0.000	0.000
86	A	87	PRO	0	0.033	0.020	19.162	0.010	0.010	0.000	0.000	0.000
87	A	88	GLY	0	0.047	0.021	21.715	-0.005	-0.005	0.000	0.000	0.000
88	A	89	ASN	0	-0.098	-0.057	23.236	-0.009	-0.009	0.000	0.000	0.000
89	A	90	SER	0	0.025	0.023	23.831	-0.006	-0.006	0.000	0.000	0.000
90	A	91	LEU	0	0.051	0.025	24.082	-0.006	-0.006	0.000	0.000	0.000
91	A	92	PHE	0	0.012	0.001	18.471	0.009	0.009	0.000	0.000	0.000
92	A	93	LYS	1	0.897	0.965	22.919	-0.090	-0.090	0.000	0.000	0.000
93	A	94	ILE	0	-0.004	0.002	17.567	0.006	0.006	0.000	0.000	0.000
94	A	95	GLU	-1	-0.861	-0.934	22.050	0.045	0.045	0.000	0.000	0.000
95	A	96	THR	0	-0.032	-0.039	19.962	0.010	0.010	0.000	0.000	0.000
96	A	97	ASP	-1	-0.852	-0.916	21.916	0.018	0.018	0.000	0.000	0.000
97	A	98	GLU	-1	-0.993	-1.000	20.048	-0.035	-0.035	0.000	0.000	0.000
98	A	99	VAL	0	-0.038	-0.026	17.400	0.011	0.011	0.000	0.000	0.000
99	A	100	LEU	0	-0.034	0.006	15.147	-0.004	-0.004	0.000	0.000	0.000
100	A	101	ASP	-1	-0.886	-0.942	12.427	-0.075	-0.075	0.000	0.000	0.000
101	A	102	TYR	0	-0.002	-0.022	11.175	0.025	0.025	0.000	0.000	0.000
102	A	103	VAL	0	0.023	0.004	7.929	-0.056	-0.056	0.000	0.000	0.000
103	A	104	CYS	0	-0.026	-0.007	10.657	0.078	0.078	0.000	0.000	0.000
104	A	105	HIS	0	-0.027	-0.014	6.442	-0.093	-0.093	0.000	0.000	0.000
105	A	106	LEU	0	0.044	0.013	11.851	-0.027	-0.027	0.000	0.000	0.000
106	A	107	GLU	-1	-0.946	-0.971	12.059	0.580	0.580	0.000	0.000	0.000
107	A	108	NME	0	-0.048	-0.021	15.917	-0.041	-0.041	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )