FMO DATABASE

FMODB ID: 9GK22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-99739.497336
FMO2-HF: Nuclear repulsion	87485.276717
FMO2-HF: Total energy	-12254.220618
FMO2-MP2: Total energy	-12291.3408

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.
-76.353	-73.218	-0.02	-1.678	-1.437	0.004

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 : -0.929 / q_NPA : -0.969

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	0.069	0.023	3.810	1.503	4.555	-0.019	-1.668	-1.365	0.004
4	C	24	SER	0	-0.074	-0.025	5.983	-2.839	-2.839	0.000	0.000	0.000	0.000
5	C	25	LYS	1	0.995	0.984	7.405	-27.693	-27.693	0.000	0.000	0.000	0.000
6	C	26	ILE	0	0.025	0.009	10.071	-0.858	-0.858	0.000	0.000	0.000	0.000
7	C	27	ARG	1	0.932	0.984	4.142	-38.840	-38.757	-0.001	-0.010	-0.072	0.000
8	C	28	VAL	0	0.047	0.024	10.933	-1.193	-1.193	0.000	0.000	0.000	0.000
9	C	29	LYS	1	0.950	0.974	12.963	-16.044	-16.044	0.000	0.000	0.000	0.000
10	C	30	PRO	0	0.061	0.021	13.676	-0.572	-0.572	0.000	0.000	0.000	0.000
11	C	31	GLU	-1	-0.824	-0.928	15.941	15.399	15.399	0.000	0.000	0.000	0.000
12	C	32	HIS	0	0.001	0.016	17.696	-0.725	-0.725	0.000	0.000	0.000	0.000
13	C	33	VAL	0	0.005	0.004	15.242	-0.575	-0.575	0.000	0.000	0.000	0.000
14	C	34	ILE	0	-0.002	0.004	18.605	-0.615	-0.615	0.000	0.000	0.000	0.000
15	C	35	GLY	0	0.050	0.024	21.290	-0.592	-0.592	0.000	0.000	0.000	0.000
16	C	36	VAL	0	0.008	-0.002	20.506	-0.476	-0.476	0.000	0.000	0.000	0.000
17	C	37	THR	0	-0.035	-0.014	21.331	-0.440	-0.440	0.000	0.000	0.000	0.000
18	C	38	VAL	0	0.000	-0.006	23.939	-0.471	-0.471	0.000	0.000	0.000	0.000
19	C	39	ALA	0	-0.018	-0.011	26.472	-0.440	-0.440	0.000	0.000	0.000	0.000
20	C	40	PHE	0	-0.003	-0.002	26.123	-0.299	-0.299	0.000	0.000	0.000	0.000
21	C	41	VAL	0	0.016	0.014	27.427	-0.323	-0.323	0.000	0.000	0.000	0.000
22	C	42	ILE	0	-0.020	0.000	29.888	-0.371	-0.371	0.000	0.000	0.000	0.000
23	C	43	ILE	0	0.015	-0.005	30.321	-0.315	-0.315	0.000	0.000	0.000	0.000
24	C	44	GLU	-1	-0.886	-0.954	31.004	8.939	8.939	0.000	0.000	0.000	0.000
25	C	45	ALA	0	-0.047	-0.022	33.492	-0.286	-0.286	0.000	0.000	0.000	0.000
26	C	46	ILE	0	-0.057	-0.023	35.541	-0.288	-0.288	0.000	0.000	0.000	0.000
27	C	47	LEU	0	-0.022	-0.016	34.429	-0.261	-0.261	0.000	0.000	0.000	0.000
28	C	48	THR	0	-0.060	-0.018	36.686	-0.230	-0.230	0.000	0.000	0.000	0.000
29	C	49	TYR	0	-0.061	-0.038	36.967	-0.243	-0.243	0.000	0.000	0.000	0.000
30	C	50	GLY	0	0.041	0.038	40.936	-0.092	-0.092	0.000	0.000	0.000	0.000
31	C	51	ARG	1	0.878	0.935	42.319	-6.996	-6.996	0.000	0.000	0.000	0.000
32	C	52	PHE	0	-0.001	0.011	45.139	-0.117	-0.117	0.000	0.000	0.000	0.000

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