FMO DATABASE

FMODB ID: 14JVZ

Calculation Name: 4XHW-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNS1

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	93
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-659421.961518
FMO2-HF: Nuclear repulsion	622723.097204
FMO2-HF: Total energy	-36698.864314
FMO2-MP2: Total energy	-36805.728843

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
-0.41	1.36	0.191	-0.713	-1.247	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.014

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	13	GLN	0	0.034	0.017	3.832	0.780	1.696	-0.005	-0.356	-0.554	-0.001
4	A	14	SER	0	0.007	-0.002	2.791	-0.036	0.315	0.195	-0.209	-0.337	0.000
5	A	15	LEU	0	0.010	0.007	4.070	-0.083	0.067	0.001	-0.045	-0.106	0.000
6	A	16	HIS	0	0.022	0.022	5.845	0.309	0.309	0.000	0.000	0.000	0.000
7	A	17	GLN	0	-0.087	-0.049	7.751	0.176	0.176	0.000	0.000	0.000	0.000
8	A	18	GLU	-1	-0.911	-0.922	7.105	0.203	0.203	0.000	0.000	0.000	0.000
9	A	19	GLY	0	-0.008	0.006	9.929	0.021	0.021	0.000	0.000	0.000	0.000
10	A	20	PHE	0	0.037	0.015	9.043	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	21	SER	0	0.010	-0.026	11.221	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.010	0.020	12.359	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	23	PRO	0	0.020	0.010	12.302	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.001	0.007	7.748	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.028	0.011	11.731	0.013	0.013	0.000	0.000	0.000	0.000
16	A	26	TRP	0	-0.021	-0.008	14.930	0.033	0.033	0.000	0.000	0.000	0.000
17	A	27	LEU	0	0.009	-0.001	10.580	0.038	0.038	0.000	0.000	0.000	0.000
18	A	28	GLN	0	-0.022	-0.031	13.761	0.075	0.075	0.000	0.000	0.000	0.000
19	A	29	ASN	0	0.012	-0.002	14.869	0.043	0.043	0.000	0.000	0.000	0.000
20	A	30	CYS	0	-0.084	-0.021	17.269	0.044	0.044	0.000	0.000	0.000	0.000
21	A	31	LEU	0	-0.032	-0.021	12.876	0.032	0.032	0.000	0.000	0.000	0.000
22	A	32	ILE	0	0.017	-0.002	17.440	0.031	0.031	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.971	0.985	19.817	0.194	0.194	0.000	0.000	0.000	0.000
24	A	34	ALA	0	0.013	0.024	20.048	0.017	0.017	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.084	-0.064	20.411	0.018	0.018	0.000	0.000	0.000	0.000
26	A	36	ASP	-1	-0.815	-0.911	22.250	-0.148	-0.148	0.000	0.000	0.000	0.000
27	A	37	ASP	-1	-0.870	-0.924	25.432	-0.127	-0.127	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.653	0.814	20.828	0.174	0.174	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.957	-0.987	26.551	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	40	GLU	-1	-0.911	-0.922	29.008	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.916	-0.973	31.757	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	42	GLY	0	-0.037	-0.006	31.085	0.002	0.002	0.000	0.000	0.000	0.000
33	A	43	CYS	0	-0.006	0.023	28.166	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	44	SER	0	-0.062	-0.069	27.665	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	GLN	0	0.018	0.016	27.020	0.007	0.007	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.103	-0.050	22.768	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.048	0.019	21.209	0.010	0.010	0.000	0.000	0.000	0.000
38	A	48	PRO	0	-0.037	-0.018	20.987	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	49	LEU	0	0.018	0.004	14.790	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	50	VAL	0	-0.025	-0.020	19.271	0.009	0.009	0.000	0.000	0.000	0.000
41	A	51	PRO	0	0.000	0.013	18.464	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.017	-0.016	20.396	0.019	0.019	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.006	-0.002	20.331	0.010	0.010	0.000	0.000	0.000	0.000
44	A	54	GLU	-1	-0.832	-0.927	20.657	-0.100	-0.100	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.842	-0.920	16.129	-0.232	-0.232	0.000	0.000	0.000	0.000
46	A	56	ASN	0	-0.037	-0.040	15.999	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.973	-0.991	16.281	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.926	-0.957	15.312	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	59	ALA	0	-0.035	-0.022	12.092	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	60	MET	0	-0.069	-0.029	12.445	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	61	GLU	-1	-0.915	-0.933	14.691	-0.099	-0.099	0.000	0.000	0.000	0.000
52	A	62	ASN	0	0.019	0.021	9.430	0.008	0.008	0.000	0.000	0.000	0.000
53	A	63	GLU	-1	-0.899	-0.960	10.411	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	64	GLN	0	-0.081	-0.061	4.312	0.006	0.199	0.000	-0.036	-0.157	0.000
55	A	65	PHE	0	0.055	0.018	6.032	-0.347	-0.347	0.000	0.000	0.000	0.000
56	A	66	GLN	0	-0.020	-0.025	8.002	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	67	GLN	0	-0.015	-0.007	5.932	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.011	0.003	4.656	-0.100	0.002	0.000	-0.058	-0.044	0.000
59	A	69	LEU	0	-0.008	-0.008	5.857	0.132	0.132	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.917	0.953	9.113	0.161	0.161	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.890	0.949	4.321	-0.016	0.042	0.000	-0.009	-0.049	0.000
62	A	72	LEU	0	-0.027	-0.003	8.257	0.117	0.117	0.000	0.000	0.000	0.000
63	A	73	GLY	0	-0.037	-0.005	10.328	0.084	0.084	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.024	-0.023	12.488	0.060	0.060	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.870	0.942	13.833	0.130	0.130	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.036	0.002	15.125	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.012	-0.004	17.108	0.008	0.008	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.000	0.002	20.684	0.012	0.012	0.000	0.000	0.000	0.000
69	A	79	SER	0	0.044	-0.001	23.580	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	80	GLY	0	-0.018	0.006	24.890	0.005	0.005	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.051	-0.020	27.018	0.002	0.002	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.928	-0.972	23.591	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	83	THR	0	0.034	0.019	23.145	0.005	0.005	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.036	0.008	20.644	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	85	TRP	0	0.108	0.077	12.713	0.001	0.001	0.000	0.000	0.000	0.000
76	A	86	ARG	1	0.871	0.928	18.306	0.123	0.123	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.067	0.043	16.854	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	88	PRO	0	-0.034	-0.016	17.254	0.031	0.031	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.090	0.029	20.314	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	90	LYS	1	0.918	0.967	18.870	0.103	0.103	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.051	-0.003	15.955	0.006	0.006	0.000	0.000	0.000	0.000
82	A	92	SER	0	0.045	0.010	19.782	0.001	0.001	0.000	0.000	0.000	0.000
83	A	93	PRO	0	0.168	0.062	20.341	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.002	0.002	20.236	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	95	GLN	0	-0.061	-0.024	17.094	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	96	LEU	0	0.009	0.027	15.884	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.863	0.928	16.119	0.124	0.124	0.000	0.000	0.000	0.000
88	A	98	ARG	1	0.929	0.967	14.270	0.190	0.190	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.006	-0.005	11.845	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.046	0.021	11.473	-0.128	-0.128	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.008	0.017	13.104	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	102	SER	0	-0.148	-0.054	8.692	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	103	LEU	-1	-0.877	-0.936	8.109	-1.081	-1.081	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )