FMO DATABASE

FMODB ID: M3J2Z

Calculation Name: 1RH5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RH5

Chain ID: C

ChEMBL ID:

UniProt ID: Q57817

Base Structure: X-ray

Registration Date: 2023-06-19

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	32
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-99616.806815
FMO2-HF: Nuclear repulsion	87362.317493
FMO2-HF: Total energy	-12254.489322
FMO2-MP2: Total energy	-12291.578012

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:21:GLU)

Summations of interaction energy for fragment #1(C:21: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.
-83.542	-79.377	-0.023	-2.24	-1.901	0.009

Interaction energy analysis for fragmet #1(C:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.917 / q_NPA : -0.954

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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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	23	PHE	0	0.059	0.017	3.794	1.287	5.294	-0.023	-2.215	-1.768	0.009
4	C	24	SER	0	-0.057	-0.018	5.986	-2.348	-2.348	0.000	0.000	0.000	0.000
5	C	25	LYS	1	0.992	0.982	7.524	-30.843	-30.843	0.000	0.000	0.000	0.000
6	C	26	ILE	0	0.014	0.011	10.190	-0.814	-0.814	0.000	0.000	0.000	0.000
7	C	27	ARG	1	0.946	0.985	3.875	-42.981	-42.823	0.000	-0.025	-0.133	0.000
8	C	28	VAL	0	0.037	0.020	10.894	-1.243	-1.243	0.000	0.000	0.000	0.000
9	C	29	LYS	1	0.875	0.913	12.983	-15.801	-15.801	0.000	0.000	0.000	0.000
10	C	30	PRO	0	0.054	0.017	13.638	-0.687	-0.687	0.000	0.000	0.000	0.000
11	C	31	GLU	-1	-0.752	-0.870	15.949	15.469	15.469	0.000	0.000	0.000	0.000
12	C	32	HIS	0	0.006	0.019	17.788	-0.695	-0.695	0.000	0.000	0.000	0.000
13	C	33	VAL	0	0.014	0.010	15.201	-0.591	-0.591	0.000	0.000	0.000	0.000
14	C	34	ILE	0	-0.001	0.012	18.604	-0.647	-0.647	0.000	0.000	0.000	0.000
15	C	35	GLY	0	0.048	0.027	21.286	-0.602	-0.602	0.000	0.000	0.000	0.000
16	C	36	VAL	0	0.003	-0.007	20.926	-0.496	-0.496	0.000	0.000	0.000	0.000
17	C	37	THR	0	-0.040	-0.023	21.372	-0.434	-0.434	0.000	0.000	0.000	0.000
18	C	38	VAL	0	0.007	-0.004	23.927	-0.480	-0.480	0.000	0.000	0.000	0.000
19	C	39	ALA	0	-0.020	-0.007	26.471	-0.444	-0.444	0.000	0.000	0.000	0.000
20	C	40	PHE	0	-0.003	-0.006	25.872	-0.305	-0.305	0.000	0.000	0.000	0.000
21	C	41	VAL	0	0.014	0.009	27.381	-0.331	-0.331	0.000	0.000	0.000	0.000
22	C	42	ILE	0	-0.006	0.003	29.871	-0.374	-0.374	0.000	0.000	0.000	0.000
23	C	43	ILE	0	-0.007	-0.012	30.074	-0.310	-0.310	0.000	0.000	0.000	0.000
24	C	44	GLU	-1	-0.880	-0.944	31.402	8.773	8.773	0.000	0.000	0.000	0.000
25	C	45	ALA	0	-0.053	-0.029	33.474	-0.290	-0.290	0.000	0.000	0.000	0.000
26	C	46	ILE	0	-0.046	-0.024	35.523	-0.290	-0.290	0.000	0.000	0.000	0.000
27	C	47	LEU	0	-0.011	-0.007	34.344	-0.270	-0.270	0.000	0.000	0.000	0.000
28	C	48	THR	0	-0.056	-0.020	36.542	-0.249	-0.249	0.000	0.000	0.000	0.000
29	C	49	TYR	0	-0.056	-0.035	36.598	-0.254	-0.254	0.000	0.000	0.000	0.000
30	C	50	GLY	0	0.038	0.037	40.933	-0.091	-0.091	0.000	0.000	0.000	0.000
31	C	51	ARG	1	0.864	0.927	42.297	-7.079	-7.079	0.000	0.000	0.000	0.000
32	C	52	PHE	0	0.008	0.017	45.038	-0.122	-0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:21:GLU)