FMO DATABASE

FMODB ID: Z6VNN

Calculation Name: 1BBT-4-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BBT

Chain ID: 4

ChEMBL ID:

UniProt ID: O90754

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	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	46
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-141016.174357
FMO2-HF: Nuclear repulsion	123053.72899
FMO2-HF: Total energy	-17962.445367
FMO2-MP2: Total energy	-18013.700216

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.
-4.731	-2.346	1.16	-1.441	-2.104	-0.005

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 : 0.020 / q_NPA : 0.002

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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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	-0.007	-0.016	3.785	-3.880	-2.493	-0.009	-0.629	-0.749	0.003
4	4	18	THR	0	0.015	-0.013	2.494	0.066	0.935	1.170	-0.787	-1.252	-0.008
5	4	19	GLY	0	0.006	0.006	4.178	-1.115	-0.986	-0.001	-0.025	-0.103	0.000
6	4	20	SER	0	-0.022	0.003	6.544	0.093	0.093	0.000	0.000	0.000	0.000
7	4	21	ILE	0	0.026	0.019	7.849	-0.076	-0.076	0.000	0.000	0.000	0.000
8	4	22	ILE	0	-0.091	-0.040	10.380	-0.019	-0.019	0.000	0.000	0.000	0.000
9	4	23	ASN	0	0.064	0.016	10.271	0.093	0.093	0.000	0.000	0.000	0.000
10	4	24	ASN	0	0.015	0.014	9.033	-0.071	-0.071	0.000	0.000	0.000	0.000
11	4	25	TYR	0	-0.004	0.004	11.317	-0.070	-0.070	0.000	0.000	0.000	0.000
12	4	26	TYR	0	-0.006	0.005	13.559	-0.079	-0.079	0.000	0.000	0.000	0.000
13	4	27	MET	0	0.024	0.000	13.107	0.026	0.026	0.000	0.000	0.000	0.000
14	4	28	GLN	0	0.026	-0.008	9.700	0.139	0.139	0.000	0.000	0.000	0.000
15	4	29	GLN	0	0.044	0.002	11.999	0.077	0.077	0.000	0.000	0.000	0.000
16	4	30	TYR	0	-0.045	0.006	14.566	-0.028	-0.028	0.000	0.000	0.000	0.000
17	4	31	GLN	0	-0.033	-0.007	9.418	-0.147	-0.147	0.000	0.000	0.000	0.000
18	4	32	ASN	0	-0.033	-0.024	7.537	0.271	0.271	0.000	0.000	0.000	0.000
19	4	33	SER	0	0.021	0.018	10.639	-0.101	-0.101	0.000	0.000	0.000	0.000
20	4	34	MET	0	-0.047	-0.024	10.741	0.034	0.034	0.000	0.000	0.000	0.000
21	4	35	ASP	-1	-0.892	-0.935	9.686	0.015	0.015	0.000	0.000	0.000	0.000
22	4	36	THR	0	-0.071	-0.033	12.789	-0.017	-0.017	0.000	0.000	0.000	0.000
23	4	37	GLN	0	0.009	0.000	14.131	-0.017	-0.017	0.000	0.000	0.000	0.000
24	4	38	LEU	0	-0.010	-0.006	17.435	0.021	0.021	0.000	0.000	0.000	0.000
25	4	39	GLY	0	0.002	0.002	20.464	-0.020	-0.020	0.000	0.000	0.000	0.000
26	4	65	ASN	0	-0.005	-0.038	11.479	0.030	0.030	0.000	0.000	0.000	0.000
27	4	66	ASP	-1	-0.755	-0.902	12.448	-0.258	-0.258	0.000	0.000	0.000	0.000
28	4	67	TRP	0	-0.066	-0.027	14.901	0.004	0.004	0.000	0.000	0.000	0.000
29	4	68	PHE	0	0.084	0.021	16.327	0.010	0.010	0.000	0.000	0.000	0.000
30	4	69	SER	0	0.007	0.041	14.545	-0.017	-0.017	0.000	0.000	0.000	0.000
31	4	70	LYS	1	0.911	0.974	16.353	0.252	0.252	0.000	0.000	0.000	0.000
32	4	71	LEU	0	-0.022	-0.012	19.265	0.014	0.014	0.000	0.000	0.000	0.000
33	4	72	ALA	0	0.014	0.028	18.769	0.012	0.012	0.000	0.000	0.000	0.000
34	4	73	SER	0	-0.019	-0.028	18.892	0.000	0.000	0.000	0.000	0.000	0.000
35	4	74	SER	0	-0.123	-0.055	21.260	0.013	0.013	0.000	0.000	0.000	0.000
36	4	75	ALA	0	0.009	0.012	24.139	0.014	0.014	0.000	0.000	0.000	0.000
37	4	76	PHE	0	-0.018	-0.004	26.119	-0.003	-0.003	0.000	0.000	0.000	0.000
38	4	77	SER	0	-0.011	-0.007	27.368	0.000	0.000	0.000	0.000	0.000	0.000
39	4	78	GLY	0	-0.018	-0.010	30.019	0.000	0.000	0.000	0.000	0.000	0.000
40	4	79	LEU	0	0.043	0.026	33.591	0.002	0.002	0.000	0.000	0.000	0.000
41	4	80	PHE	0	-0.013	-0.030	36.817	-0.002	-0.002	0.000	0.000	0.000	0.000
42	4	81	GLY	0	-0.034	-0.013	39.374	0.003	0.003	0.000	0.000	0.000	0.000
43	4	82	ALA	0	0.035	0.045	42.300	-0.002	-0.002	0.000	0.000	0.000	0.000
44	4	83	LEU	0	-0.007	-0.015	40.130	0.001	0.001	0.000	0.000	0.000	0.000
45	4	84	LEU	0	-0.056	-0.035	43.659	0.001	0.001	0.000	0.000	0.000	0.000
46	4	85	ALA	0	0.044	0.030	42.986	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)