FMO DATABASE

FMODB ID: MVKZZ

Calculation Name: 5BUZ-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BUZ

Chain ID: C

ChEMBL ID:

UniProt ID: G0SCM5

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	38
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-124320.788071
FMO2-HF: Nuclear repulsion	109443.413175
FMO2-HF: Total energy	-14877.374896
FMO2-MP2: Total energy	-14921.510027

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:188:GLU)

Summations of interaction energy for fragment #1(C:188:GLU)

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.
4.502	9.02	0.191	-2.062	-2.647	0.011

Interaction energy analysis for fragmet #1(C:188:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.944 / q_NPA : -0.982

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	190	ARG	1	0.805	0.867	2.857	-49.405	-45.204	0.192	-2.044	-2.349	0.011
4	C	191	ASN	0	0.001	-0.002	4.596	-5.603	-5.286	-0.001	-0.018	-0.298	0.000
5	C	192	ILE	0	-0.003	-0.003	6.257	-2.464	-2.464	0.000	0.000	0.000	0.000
6	C	193	GLU	-1	-0.796	-0.871	7.490	29.632	29.632	0.000	0.000	0.000	0.000
7	C	194	GLN	0	-0.017	-0.007	9.643	-1.083	-1.083	0.000	0.000	0.000	0.000
8	C	195	GLY	0	0.097	0.059	11.201	-1.526	-1.526	0.000	0.000	0.000	0.000
9	C	196	VAL	0	-0.047	-0.022	12.580	-1.339	-1.339	0.000	0.000	0.000	0.000
10	C	197	SER	0	0.004	-0.010	14.425	-1.105	-1.105	0.000	0.000	0.000	0.000
11	C	198	ASP	-1	-0.905	-0.952	14.654	17.066	17.066	0.000	0.000	0.000	0.000
12	C	199	LEU	0	-0.049	-0.030	17.025	-0.974	-0.974	0.000	0.000	0.000	0.000
13	C	200	ASN	0	-0.028	-0.011	18.564	-0.910	-0.910	0.000	0.000	0.000	0.000
14	C	201	VAL	0	0.024	0.013	20.121	-0.679	-0.679	0.000	0.000	0.000	0.000
15	C	202	LEU	0	-0.006	0.002	21.213	-0.614	-0.614	0.000	0.000	0.000	0.000
16	C	203	PHE	0	0.006	-0.017	22.885	-0.574	-0.574	0.000	0.000	0.000	0.000
17	C	204	GLN	0	-0.029	0.000	24.767	-0.188	-0.188	0.000	0.000	0.000	0.000
18	C	205	GLN	0	-0.001	-0.002	25.608	-0.216	-0.216	0.000	0.000	0.000	0.000
19	C	206	VAL	0	0.002	0.006	27.770	-0.396	-0.396	0.000	0.000	0.000	0.000
20	C	207	ALA	0	-0.005	-0.004	29.229	-0.342	-0.342	0.000	0.000	0.000	0.000
21	C	208	GLN	0	-0.053	-0.030	30.771	0.013	0.013	0.000	0.000	0.000	0.000
22	C	209	LEU	0	0.038	0.011	31.505	-0.275	-0.275	0.000	0.000	0.000	0.000
23	C	210	VAL	0	-0.057	-0.024	33.778	-0.274	-0.274	0.000	0.000	0.000	0.000
24	C	211	ALA	0	-0.013	-0.014	35.389	-0.212	-0.212	0.000	0.000	0.000	0.000
25	C	212	GLU	-1	-0.900	-0.941	35.184	8.515	8.515	0.000	0.000	0.000	0.000
26	C	213	GLN	0	-0.135	-0.042	38.242	-0.072	-0.072	0.000	0.000	0.000	0.000
27	C	214	GLY	0	-0.004	-0.007	40.524	-0.086	-0.086	0.000	0.000	0.000	0.000
28	C	215	GLU	-1	-0.968	-0.995	41.768	6.956	6.956	0.000	0.000	0.000	0.000
29	C	216	VAL	0	-0.046	-0.009	45.488	-0.040	-0.040	0.000	0.000	0.000	0.000
30	C	217	LEU	0	0.040	0.028	46.536	0.056	0.056	0.000	0.000	0.000	0.000
31	C	218	ASP	-1	-0.873	-0.938	46.959	6.215	6.215	0.000	0.000	0.000	0.000
32	C	219	THR	0	0.006	0.001	48.687	-0.077	-0.077	0.000	0.000	0.000	0.000
33	C	220	ILE	0	0.018	-0.009	52.321	0.003	0.003	0.000	0.000	0.000	0.000
34	C	221	GLU	-1	-0.932	-0.965	55.240	5.304	5.304	0.000	0.000	0.000	0.000
35	C	222	ARG	1	0.903	0.947	49.332	-6.247	-6.247	0.000	0.000	0.000	0.000
36	C	223	ASN	0	-0.110	-0.058	51.155	0.073	0.073	0.000	0.000	0.000	0.000
37	C	224	VAL	0	-0.056	-0.018	54.892	-0.051	-0.051	0.000	0.000	0.000	0.000
38	C	225	GLU	-1	-0.985	-0.974	57.022	5.421	5.421	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:188:GLU)