FMO DATABASE

FMODB ID: 7284K

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	OptAll
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	-124607.409938
FMO2-HF: Nuclear repulsion	109729.888215
FMO2-HF: Total energy	-14877.521722
FMO2-MP2: Total energy	-14921.642318

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.
-0.22200000000001	4.213	0.497	-1.934	-2.997	0.015

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 : -0.923 / 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	0.824	0.870	2.832	-53.131	-49.088	0.498	-1.882	-2.658	0.015
4	C	191	ASN	0	-0.012	0.007	4.066	-6.938	-6.546	-0.001	-0.052	-0.339	0.000
5	C	192	ILE	0	-0.027	-0.017	5.991	-2.974	-2.974	0.000	0.000	0.000	0.000
6	C	193	GLU	-1	-0.798	-0.869	7.040	31.264	31.264	0.000	0.000	0.000	0.000
7	C	194	GLN	0	-0.039	-0.012	9.240	-1.388	-1.388	0.000	0.000	0.000	0.000
8	C	195	GLY	0	0.071	0.044	10.984	-1.548	-1.548	0.000	0.000	0.000	0.000
9	C	196	VAL	0	-0.036	-0.025	12.161	-1.486	-1.486	0.000	0.000	0.000	0.000
10	C	197	SER	0	0.001	0.002	14.007	-1.404	-1.404	0.000	0.000	0.000	0.000
11	C	198	ASP	-1	-0.876	-0.938	14.316	17.654	17.654	0.000	0.000	0.000	0.000
12	C	199	LEU	0	-0.012	-0.011	16.907	-1.007	-1.007	0.000	0.000	0.000	0.000
13	C	200	ASN	0	-0.005	-0.003	18.425	-1.203	-1.203	0.000	0.000	0.000	0.000
14	C	201	VAL	0	0.019	0.007	19.884	-0.766	-0.766	0.000	0.000	0.000	0.000
15	C	202	LEU	0	-0.005	0.010	21.284	-0.640	-0.640	0.000	0.000	0.000	0.000
16	C	203	PHE	0	0.008	-0.014	22.469	-0.638	-0.638	0.000	0.000	0.000	0.000
17	C	204	GLN	0	-0.043	-0.007	24.310	-0.297	-0.297	0.000	0.000	0.000	0.000
18	C	205	GLN	0	0.001	-0.005	25.500	-0.333	-0.333	0.000	0.000	0.000	0.000
19	C	206	VAL	0	-0.014	-0.005	27.434	-0.421	-0.421	0.000	0.000	0.000	0.000
20	C	207	ALA	0	-0.015	-0.014	28.840	-0.383	-0.383	0.000	0.000	0.000	0.000
21	C	208	GLN	0	-0.069	-0.035	30.215	0.021	0.021	0.000	0.000	0.000	0.000
22	C	209	LEU	0	0.016	0.005	31.110	-0.299	-0.299	0.000	0.000	0.000	0.000
23	C	210	VAL	0	-0.056	-0.028	33.375	-0.289	-0.289	0.000	0.000	0.000	0.000
24	C	211	ALA	0	-0.010	-0.005	35.018	-0.236	-0.236	0.000	0.000	0.000	0.000
25	C	212	GLU	-1	-0.893	-0.948	34.714	8.672	8.672	0.000	0.000	0.000	0.000
26	C	213	GLN	0	-0.119	-0.046	37.947	-0.094	-0.094	0.000	0.000	0.000	0.000
27	C	214	GLY	0	0.007	0.011	40.227	-0.091	-0.091	0.000	0.000	0.000	0.000
28	C	215	GLU	-1	-0.958	-0.987	41.668	7.041	7.041	0.000	0.000	0.000	0.000
29	C	216	VAL	0	-0.040	-0.014	45.370	-0.066	-0.066	0.000	0.000	0.000	0.000
30	C	217	LEU	0	0.020	0.016	46.113	0.014	0.014	0.000	0.000	0.000	0.000
31	C	218	ASP	-1	-0.862	-0.923	46.879	6.238	6.238	0.000	0.000	0.000	0.000
32	C	219	THR	0	0.023	0.003	48.654	-0.077	-0.077	0.000	0.000	0.000	0.000
33	C	220	ILE	0	0.013	-0.004	52.284	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	221	GLU	-1	-0.931	-0.958	55.072	5.364	5.364	0.000	0.000	0.000	0.000
35	C	222	ARG	1	0.899	0.943	48.933	-6.324	-6.324	0.000	0.000	0.000	0.000
36	C	223	ASN	0	-0.121	-0.066	50.649	0.096	0.096	0.000	0.000	0.000	0.000
37	C	224	VAL	0	-0.060	-0.024	54.446	-0.058	-0.058	0.000	0.000	0.000	0.000
38	C	225	GLU	-1	-0.993	-0.982	56.279	5.506	5.506	0.000	0.000	0.000	0.000

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