FMO DATABASE

FMODB ID: 4329N

Calculation Name: 4G91-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G91

Chain ID: A

ChEMBL ID:

UniProt ID: P87249

Base Structure: X-ray

Registration Date: 2023-06-20

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	28
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-100731.012049
FMO2-HF: Nuclear repulsion	89010.68162
FMO2-HF: Total energy	-11720.330429
FMO2-MP2: Total energy	-11755.589592

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:231:GLU)

Summations of interaction energy for fragment #1(A:231: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.
-87.369	-84.993	0.021	-1.196	-1.201	0.003

Interaction energy analysis for fragmet #1(A:231:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.963

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	233	PRO	0	-0.034	0.009	3.135	-3.420	-1.044	0.021	-1.196	-1.201	0.003
4	A	234	LEU	0	0.015	0.006	5.811	-2.412	-2.412	0.000	0.000	0.000	0.000
5	A	235	TYR	0	-0.015	-0.007	9.012	-2.348	-2.348	0.000	0.000	0.000	0.000
6	A	236	VAL	0	0.039	0.011	7.727	1.366	1.366	0.000	0.000	0.000	0.000
7	A	237	ASN	0	0.031	0.004	10.294	-1.631	-1.631	0.000	0.000	0.000	0.000
8	A	238	ALA	0	0.082	0.041	13.458	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	239	LYS	1	0.949	0.972	16.359	-12.663	-12.663	0.000	0.000	0.000	0.000
10	A	240	GLN	0	0.003	0.007	14.473	0.074	0.074	0.000	0.000	0.000	0.000
11	A	241	PHE	0	0.054	0.032	12.681	-0.255	-0.255	0.000	0.000	0.000	0.000
12	A	242	HIS	0	0.081	0.029	15.058	0.143	0.143	0.000	0.000	0.000	0.000
13	A	243	ARG	1	0.913	0.963	18.171	-12.651	-12.651	0.000	0.000	0.000	0.000
14	A	244	ILE	0	0.035	0.005	11.974	-0.154	-0.154	0.000	0.000	0.000	0.000
15	A	245	LEU	0	0.020	0.012	14.467	0.199	0.199	0.000	0.000	0.000	0.000
16	A	246	LYS	1	0.967	0.979	16.835	-12.932	-12.932	0.000	0.000	0.000	0.000
17	A	247	ARG	1	0.937	0.967	17.631	-14.248	-14.248	0.000	0.000	0.000	0.000
18	A	248	ARG	1	0.968	0.997	10.442	-22.932	-22.932	0.000	0.000	0.000	0.000
19	A	249	VAL	0	0.043	0.025	16.903	-0.292	-0.292	0.000	0.000	0.000	0.000
20	A	250	ALA	0	-0.043	-0.031	20.030	-0.434	-0.434	0.000	0.000	0.000	0.000
21	A	251	ARG	1	0.852	0.917	13.800	-18.385	-18.385	0.000	0.000	0.000	0.000
22	A	252	GLN	0	-0.008	0.000	18.563	0.418	0.418	0.000	0.000	0.000	0.000
23	A	253	LYS	1	0.982	0.991	20.043	-12.264	-12.264	0.000	0.000	0.000	0.000
24	A	254	LEU	0	-0.036	-0.011	22.872	-0.486	-0.486	0.000	0.000	0.000	0.000
25	A	255	GLU	-1	-0.842	-0.919	17.665	16.489	16.489	0.000	0.000	0.000	0.000
26	A	256	GLU	-1	-0.884	-0.944	22.203	12.508	12.508	0.000	0.000	0.000	0.000
27	A	257	GLN	0	-0.065	-0.018	24.640	-0.700	-0.700	0.000	0.000	0.000	0.000
28	A	258	LEU	0	-0.092	-0.034	24.568	-0.215	-0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:231:GLU)