FMO DATABASE

FMODB ID: K9973

Calculation Name: 3ZGX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZGX

Chain ID: C

ChEMBL ID:

UniProt ID: P35154

Base Structure: X-ray

Registration Date: 2023-06-21

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-331386.76858
FMO2-HF: Nuclear repulsion	304313.902049
FMO2-HF: Total energy	-27072.866531
FMO2-MP2: Total energy	-27151.398293

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(C:10:THR)

Summations of interaction energy for fragment #1(C:10:THR)

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.
-0.61	1.611	-0.022	-1.067	-1.132	0.001

Interaction energy analysis for fragmet #1(C:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.028

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	C	12	GLU	-1	-0.816	-0.873	3.869	-0.034	2.052	-0.022	-1.051	-1.013	0.001
4	C	13	GLY	0	0.032	0.014	5.775	-0.670	-0.670	0.000	0.000	0.000	0.000
5	C	14	PRO	0	-0.021	-0.020	7.182	0.174	0.174	0.000	0.000	0.000	0.000
6	C	15	LEU	0	0.022	0.009	8.003	0.162	0.162	0.000	0.000	0.000	0.000
7	C	16	ASP	-1	-0.766	-0.897	9.562	-0.134	-0.134	0.000	0.000	0.000	0.000
8	C	17	LEU	0	0.012	0.026	4.156	0.084	0.219	0.000	-0.016	-0.119	0.000
9	C	18	LEU	0	-0.008	-0.005	8.342	0.165	0.165	0.000	0.000	0.000	0.000
10	C	19	LEU	0	0.004	0.006	10.751	0.034	0.034	0.000	0.000	0.000	0.000
11	C	20	HIS	1	0.728	0.832	8.747	-0.427	-0.427	0.000	0.000	0.000	0.000
12	C	21	LEU	0	-0.034	-0.006	10.320	0.052	0.052	0.000	0.000	0.000	0.000
13	C	22	ILE	0	0.020	0.002	12.235	-0.010	-0.010	0.000	0.000	0.000	0.000
14	C	23	ASN	0	-0.012	-0.007	15.568	0.015	0.015	0.000	0.000	0.000	0.000
15	C	24	ARG	1	0.841	0.887	14.054	-0.502	-0.502	0.000	0.000	0.000	0.000
16	C	25	LEU	0	-0.023	-0.022	14.683	-0.002	-0.002	0.000	0.000	0.000	0.000
17	C	26	GLU	-1	-0.836	-0.880	17.881	0.157	0.157	0.000	0.000	0.000	0.000
18	C	27	ILE	0	0.040	0.010	19.683	-0.013	-0.013	0.000	0.000	0.000	0.000
19	C	28	ASP	-1	-0.861	-0.903	18.567	0.379	0.379	0.000	0.000	0.000	0.000
20	C	29	ILE	0	-0.083	-0.030	20.803	-0.015	-0.015	0.000	0.000	0.000	0.000
21	C	30	TYR	0	-0.033	-0.016	23.214	-0.021	-0.021	0.000	0.000	0.000	0.000
22	C	31	ASP	-1	-0.858	-0.916	24.371	0.160	0.160	0.000	0.000	0.000	0.000
23	C	32	ILE	0	-0.010	0.011	24.443	0.004	0.004	0.000	0.000	0.000	0.000
24	C	33	PRO	0	-0.042	-0.039	26.854	-0.014	-0.014	0.000	0.000	0.000	0.000
25	C	34	VAL	0	-0.085	-0.031	30.164	-0.010	-0.010	0.000	0.000	0.000	0.000
26	C	35	ALA	0	0.074	0.046	28.993	0.009	0.009	0.000	0.000	0.000	0.000
27	C	36	LYS	1	0.905	0.956	29.902	-0.135	-0.135	0.000	0.000	0.000	0.000
28	C	37	ILE	0	0.030	0.021	31.012	0.002	0.002	0.000	0.000	0.000	0.000
29	C	38	THR	0	-0.010	-0.027	31.341	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	39	GLU	-1	-0.895	-0.951	32.542	0.069	0.069	0.000	0.000	0.000	0.000
31	C	40	GLN	0	0.034	0.011	29.246	-0.004	-0.004	0.000	0.000	0.000	0.000
32	C	41	TYR	0	-0.039	-0.018	25.737	-0.007	-0.007	0.000	0.000	0.000	0.000
33	C	42	LEU	0	0.003	0.001	28.450	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	43	LEU	0	-0.004	0.009	28.667	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	44	TYR	0	-0.035	-0.046	20.949	-0.006	-0.006	0.000	0.000	0.000	0.000
36	C	45	VAL	0	0.032	0.012	25.744	-0.004	-0.004	0.000	0.000	0.000	0.000
37	C	46	HIS	0	-0.040	-0.015	27.031	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	47	THR	0	-0.036	-0.047	26.380	-0.005	-0.005	0.000	0.000	0.000	0.000
39	C	48	MET	0	0.015	0.022	19.784	-0.015	-0.015	0.000	0.000	0.000	0.000
40	C	49	ARG	1	0.921	0.956	24.444	-0.060	-0.060	0.000	0.000	0.000	0.000
41	C	50	VAL	0	-0.065	-0.014	26.884	-0.007	-0.007	0.000	0.000	0.000	0.000
42	C	51	LEU	0	0.047	0.029	21.549	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	52	GLU	-1	-0.915	-0.970	22.977	0.045	0.045	0.000	0.000	0.000	0.000
44	C	53	LEU	0	-0.054	-0.017	25.080	-0.009	-0.009	0.000	0.000	0.000	0.000
45	C	54	ASP	-1	-0.841	-0.927	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	55	ILE	0	0.003	0.006	21.067	-0.012	-0.012	0.000	0.000	0.000	0.000
47	C	56	ALA	0	-0.017	-0.011	25.194	-0.011	-0.011	0.000	0.000	0.000	0.000
48	C	57	SER	0	-0.088	-0.058	27.151	-0.005	-0.005	0.000	0.000	0.000	0.000
49	C	58	GLU	-1	-0.892	-0.942	25.978	-0.059	-0.059	0.000	0.000	0.000	0.000
50	C	59	TYR	0	-0.010	-0.018	20.350	-0.013	-0.013	0.000	0.000	0.000	0.000
51	C	60	LEU	0	-0.037	-0.001	27.193	-0.003	-0.003	0.000	0.000	0.000	0.000
52	C	61	VAL	0	0.036	0.018	30.842	-0.001	-0.001	0.000	0.000	0.000	0.000
53	C	62	MET	0	0.005	0.011	27.146	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	63	ALA	0	0.003	0.001	29.799	-0.003	-0.003	0.000	0.000	0.000	0.000
55	C	64	ALA	0	0.004	-0.002	31.167	0.000	0.000	0.000	0.000	0.000	0.000
56	C	65	THR	0	-0.027	-0.020	32.664	0.001	0.001	0.000	0.000	0.000	0.000
57	C	66	LEU	0	0.004	-0.007	28.692	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	67	LEU	0	-0.014	0.009	33.380	0.000	0.000	0.000	0.000	0.000	0.000
59	C	68	SER	0	0.012	0.009	36.154	0.001	0.001	0.000	0.000	0.000	0.000
60	C	69	ILE	0	-0.004	-0.002	34.001	0.001	0.001	0.000	0.000	0.000	0.000
61	C	70	LYS	1	0.954	0.973	35.740	0.065	0.065	0.000	0.000	0.000	0.000
62	C	71	SER	0	-0.071	-0.055	37.690	0.002	0.002	0.000	0.000	0.000	0.000
63	C	72	ARG	1	0.949	0.971	40.678	0.050	0.050	0.000	0.000	0.000	0.000
64	C	73	MET	0	-0.050	-0.012	37.144	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	74	LEU	0	-0.051	-0.011	41.531	0.000	0.000	0.000	0.000	0.000	0.000
66	C	75	LEU	0	0.022	0.014	44.601	0.002	0.002	0.000	0.000	0.000	0.000
67	C	76	PRO	0	-0.023	-0.009	46.414	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:10:THR)