FMO DATABASE

FMODB ID: 2JZ5R

Calculation Name: 5CUL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CUL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I337

Base Structure: X-ray

Registration Date: 2023-09-20

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	28
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-88666.497324
FMO2-HF: Nuclear repulsion	77345.108648
FMO2-HF: Total energy	-11321.388676
FMO2-MP2: Total energy	-11355.060961

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:20:SER)

Summations of interaction energy for fragment #1(A:20: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.
-1.271	2.504	1.93	-1.901	-3.803	0.004

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.000

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	A	22	ARG	1	0.982	0.988	2.611	-1.615	0.719	0.335	-0.836	-1.833	0.001
4	A	23	ARG	1	0.982	1.005	2.498	0.781	1.980	1.589	-0.999	-1.788	0.003
5	A	24	GLN	0	-0.019	-0.003	4.112	-0.573	-0.331	0.006	-0.066	-0.182	0.000
6	A	25	PHE	0	0.048	0.021	6.706	0.290	0.290	0.000	0.000	0.000	0.000
7	A	26	HIS	0	0.051	0.021	7.501	0.106	0.106	0.000	0.000	0.000	0.000
8	A	27	GLN	0	-0.040	-0.020	8.096	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	28	GLU	-1	-0.885	-0.946	9.872	-0.411	-0.411	0.000	0.000	0.000	0.000
10	A	29	LEU	0	-0.060	-0.017	11.787	0.041	0.041	0.000	0.000	0.000	0.000
11	A	30	GLN	0	-0.076	-0.037	12.298	0.047	0.047	0.000	0.000	0.000	0.000
12	A	31	SER	0	0.025	0.005	15.641	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	32	SER	0	-0.040	-0.009	18.704	0.009	0.009	0.000	0.000	0.000	0.000
14	A	33	ASN	0	-0.007	-0.015	21.601	0.013	0.013	0.000	0.000	0.000	0.000
15	A	34	LEU	0	0.145	0.082	22.661	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	35	ARG	1	0.954	0.959	24.225	0.052	0.052	0.000	0.000	0.000	0.000
17	A	36	ALA	0	-0.007	-0.004	22.929	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	37	ASP	-1	-0.797	-0.888	20.053	-0.171	-0.171	0.000	0.000	0.000	0.000
19	A	38	VAL	0	-0.026	-0.020	22.737	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	39	ARG	1	0.907	0.948	26.154	0.090	0.090	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.874	0.936	17.462	0.222	0.222	0.000	0.000	0.000	0.000
22	A	41	SER	0	-0.053	-0.005	24.558	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	42	SER	0	0.003	0.001	25.954	0.005	0.005	0.000	0.000	0.000	0.000
24	A	43	VAL	0	-0.012	-0.016	27.919	0.009	0.009	0.000	0.000	0.000	0.000
25	A	44	ILE	0	-0.010	0.005	26.937	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	45	VAL	0	-0.003	0.002	27.675	0.007	0.007	0.000	0.000	0.000	0.000
27	A	46	ALA	0	0.001	0.003	28.554	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	47	ASN	0	0.019	0.012	30.894	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)