FMO DATABASE

FMODB ID: 945Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-124532.456288
FMO2-HF: Nuclear repulsion	109655.228085
FMO2-HF: Total energy	-14877.228203
FMO2-MP2: Total energy	-14921.39309

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.
3.475	8.179	0.232	-2.174	-2.763	0.013

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 : -0.940 / q_NPA : -0.975

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	0.881	2.919	-50.553	-46.162	0.233	-2.156	-2.469	0.013
4	C	191	ASN	0	0.020	0.005	4.658	-5.801	-5.488	-0.001	-0.018	-0.294	0.000
5	C	192	ILE	0	-0.005	0.000	6.351	-2.449	-2.449	0.000	0.000	0.000	0.000
6	C	193	GLU	-1	-0.802	-0.889	7.175	30.559	30.559	0.000	0.000	0.000	0.000
7	C	194	GLN	0	0.049	0.028	9.694	-1.601	-1.601	0.000	0.000	0.000	0.000
8	C	195	GLY	0	0.087	0.052	11.255	-1.504	-1.504	0.000	0.000	0.000	0.000
9	C	196	VAL	0	-0.043	-0.016	12.851	-1.295	-1.295	0.000	0.000	0.000	0.000
10	C	197	SER	0	-0.002	-0.011	14.491	-1.092	-1.092	0.000	0.000	0.000	0.000
11	C	198	ASP	-1	-0.937	-0.969	15.104	16.731	16.731	0.000	0.000	0.000	0.000
12	C	199	LEU	0	-0.064	-0.039	17.078	-0.964	-0.964	0.000	0.000	0.000	0.000
13	C	200	ASN	0	-0.016	-0.008	18.542	-0.862	-0.862	0.000	0.000	0.000	0.000
14	C	201	VAL	0	0.002	0.002	20.179	-0.687	-0.687	0.000	0.000	0.000	0.000
15	C	202	LEU	0	0.005	0.009	21.127	-0.624	-0.624	0.000	0.000	0.000	0.000
16	C	203	PHE	0	-0.003	-0.019	22.536	-0.571	-0.571	0.000	0.000	0.000	0.000
17	C	204	GLN	0	-0.007	0.009	24.831	-0.158	-0.158	0.000	0.000	0.000	0.000
18	C	205	GLN	0	-0.009	-0.010	25.246	-0.126	-0.126	0.000	0.000	0.000	0.000
19	C	206	VAL	0	0.002	0.008	27.714	-0.393	-0.393	0.000	0.000	0.000	0.000
20	C	207	ALA	0	0.000	-0.004	29.284	-0.341	-0.341	0.000	0.000	0.000	0.000
21	C	208	GLN	0	-0.069	-0.039	30.827	0.008	0.008	0.000	0.000	0.000	0.000
22	C	209	LEU	0	0.026	0.002	31.420	-0.278	-0.278	0.000	0.000	0.000	0.000
23	C	210	VAL	0	-0.037	-0.010	33.697	-0.274	-0.274	0.000	0.000	0.000	0.000
24	C	211	ALA	0	-0.021	-0.021	35.448	-0.212	-0.212	0.000	0.000	0.000	0.000
25	C	212	GLU	-1	-0.909	-0.942	35.099	8.466	8.466	0.000	0.000	0.000	0.000
26	C	213	GLN	0	-0.125	-0.037	38.299	-0.061	-0.061	0.000	0.000	0.000	0.000
27	C	214	GLY	0	-0.007	-0.007	40.585	-0.086	-0.086	0.000	0.000	0.000	0.000
28	C	215	GLU	-1	-0.966	-0.990	41.825	6.937	6.937	0.000	0.000	0.000	0.000
29	C	216	VAL	0	-0.048	-0.015	45.537	-0.037	-0.037	0.000	0.000	0.000	0.000
30	C	217	LEU	0	0.045	0.033	46.574	0.061	0.061	0.000	0.000	0.000	0.000
31	C	218	ASP	-1	-0.912	-0.954	47.057	6.225	6.225	0.000	0.000	0.000	0.000
32	C	219	THR	0	0.024	0.011	48.744	-0.071	-0.071	0.000	0.000	0.000	0.000
33	C	220	ILE	0	0.017	-0.005	52.377	0.003	0.003	0.000	0.000	0.000	0.000
34	C	221	GLU	-1	-0.936	-0.971	55.296	5.326	5.326	0.000	0.000	0.000	0.000
35	C	222	ARG	1	0.934	0.969	49.172	-6.280	-6.280	0.000	0.000	0.000	0.000
36	C	223	ASN	0	-0.130	-0.075	51.427	0.080	0.080	0.000	0.000	0.000	0.000
37	C	224	VAL	0	-0.057	-0.019	54.951	-0.049	-0.049	0.000	0.000	0.000	0.000
38	C	225	GLU	-1	-0.976	-0.975	56.818	5.448	5.448	0.000	0.000	0.000	0.000

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