FMO DATABASE

FMODB ID: G6521

Calculation Name: 1ZBE-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBE

Chain ID: 4

ChEMBL ID:

UniProt ID: P03306

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	49
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-157575.962491
FMO2-HF: Nuclear repulsion	138459.898772
FMO2-HF: Total energy	-19116.063719
FMO2-MP2: Total energy	-19170.590895

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(4:15:SER)

Summations of interaction energy for fragment #1(4:15: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.
-1.527	2.718	0.854	-2.388	-2.711	0.011

Interaction energy analysis for fragmet #1(4:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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

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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	4	17	ASN	0	-0.058	-0.030	3.755	1.342	3.738	0.000	-1.250	-1.145	0.006
4	4	18	THR	0	0.026	0.007	2.328	-1.954	-0.181	0.855	-1.106	-1.522	0.005
5	4	19	GLY	0	0.008	0.003	4.263	-0.860	-0.784	-0.001	-0.032	-0.044	0.000
6	4	20	SER	0	-0.035	-0.001	6.517	0.279	0.279	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.029	0.013	7.957	-0.093	-0.093	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.034	-0.017	10.447	0.075	0.075	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.036	0.015	10.141	-0.077	-0.077	0.000	0.000	0.000	0.000
10	4	24	ASN	0	-0.026	-0.026	8.020	0.031	0.031	0.000	0.000	0.000	0.000
11	4	25	TYR	0	0.012	0.014	10.800	0.056	0.056	0.000	0.000	0.000	0.000
12	4	26	TYR	0	0.006	0.012	12.925	0.033	0.033	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.020	0.003	12.718	0.016	0.016	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.070	0.013	9.572	0.064	0.064	0.000	0.000	0.000	0.000
15	4	29	GLN	0	-0.025	-0.026	12.071	0.035	0.035	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.026	0.001	14.042	-0.021	-0.021	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.044	0.006	8.443	-0.130	-0.130	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.020	-0.017	7.097	0.019	0.019	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.056	0.040	10.932	-0.095	-0.095	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.022	-0.015	12.434	0.124	0.124	0.000	0.000	0.000	0.000
21	4	35	SER	0	-0.003	0.006	11.615	-0.050	-0.050	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.009	-0.007	14.111	-0.026	-0.026	0.000	0.000	0.000	0.000
23	4	37	GLN	0	-0.014	-0.017	14.947	0.075	0.075	0.000	0.000	0.000	0.000
24	4	38	LEU	0	0.027	0.016	18.906	-0.024	-0.024	0.000	0.000	0.000	0.000
25	4	39	GLY	0	-0.009	0.005	22.099	-0.007	-0.007	0.000	0.000	0.000	0.000
26	4	62	THR	0	0.050	0.032	7.830	0.003	0.003	0.000	0.000	0.000	0.000
27	4	63	GLN	0	-0.002	-0.021	11.098	-0.003	-0.003	0.000	0.000	0.000	0.000
28	4	64	ASN	0	0.029	0.023	12.252	-0.027	-0.027	0.000	0.000	0.000	0.000
29	4	65	ASN	0	-0.025	-0.006	13.747	-0.083	-0.083	0.000	0.000	0.000	0.000
30	4	66	ASP	-1	-0.786	-0.902	12.266	-0.108	-0.108	0.000	0.000	0.000	0.000
31	4	67	TRP	0	-0.026	-0.018	14.673	-0.025	-0.025	0.000	0.000	0.000	0.000
32	4	68	PHE	0	0.076	0.016	16.310	-0.011	-0.011	0.000	0.000	0.000	0.000
33	4	69	SER	0	0.021	0.047	14.031	-0.015	-0.015	0.000	0.000	0.000	0.000
34	4	70	LYS	1	0.854	0.911	16.164	-0.062	-0.062	0.000	0.000	0.000	0.000
35	4	71	LEU	0	-0.013	-0.013	19.102	-0.006	-0.006	0.000	0.000	0.000	0.000
36	4	72	ALA	0	0.005	0.015	18.669	0.001	0.001	0.000	0.000	0.000	0.000
37	4	73	SER	0	-0.044	-0.031	18.414	-0.011	-0.011	0.000	0.000	0.000	0.000
38	4	74	SER	0	-0.109	-0.056	20.983	0.010	0.010	0.000	0.000	0.000	0.000
39	4	75	ALA	0	-0.002	0.014	23.951	0.010	0.010	0.000	0.000	0.000	0.000
40	4	76	PHE	0	-0.007	-0.010	25.946	-0.003	-0.003	0.000	0.000	0.000	0.000
41	4	77	THR	0	-0.010	-0.018	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
42	4	78	GLY	0	-0.041	-0.012	29.339	-0.002	-0.002	0.000	0.000	0.000	0.000
43	4	79	LEU	0	0.039	0.023	32.789	-0.002	-0.002	0.000	0.000	0.000	0.000
44	4	80	PHE	0	0.000	0.000	36.157	0.003	0.003	0.000	0.000	0.000	0.000
45	4	81	GLY	0	0.001	-0.001	38.439	0.000	0.000	0.000	0.000	0.000	0.000
46	4	82	ALA	0	-0.022	-0.005	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
47	4	83	LEU	0	-0.005	-0.007	40.115	-0.001	-0.001	0.000	0.000	0.000	0.000
48	4	84	LEU	0	0.009	-0.001	43.236	0.002	0.002	0.000	0.000	0.000	0.000
49	4	85	ALA	0	0.008	0.017	42.171	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(4:15:SER)