FMO DATABASE

FMODB ID: GQM91

Calculation Name: 2RF9-C-Xray316

Preferred Name: Epidermal growth factor receptor erbB1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2RF9

Chain ID: C

ChEMBL ID: CHEMBL203

UniProt ID: P00533

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	29
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-73706.564132
FMO2-HF: Nuclear repulsion	63204.824979
FMO2-HF: Total energy	-10501.739153
FMO2-MP2: Total energy	-10532.128266

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:335:ACE )

Summations of interaction energy for fragment #1(C:335:ACE )

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.
0.292	1.697	0	-0.666	-0.739	-0.001

Interaction energy analysis for fragmet #1(C:335:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.008

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	337	SER	0	-0.046	-0.014	3.899	0.320	1.510	-0.004	-0.621	-0.565	-0.001
4	C	338	LEU	0	0.039	0.023	3.906	0.090	0.305	0.004	-0.045	-0.174	0.000
5	C	339	PRO	0	0.034	0.015	6.830	-0.137	-0.137	0.000	0.000	0.000	0.000
6	C	340	SER	0	0.008	0.014	9.683	0.061	0.061	0.000	0.000	0.000	0.000
7	C	341	TYR	0	0.000	0.001	11.135	-0.040	-0.040	0.000	0.000	0.000	0.000
8	C	342	LEU	0	0.036	0.012	13.853	0.020	0.020	0.000	0.000	0.000	0.000
9	C	343	ASN	0	0.002	-0.004	15.191	-0.010	-0.010	0.000	0.000	0.000	0.000
10	C	344	GLY	0	-0.016	-0.002	13.756	0.007	0.007	0.000	0.000	0.000	0.000
11	C	345	VAL	0	-0.022	-0.008	14.751	0.001	0.001	0.000	0.000	0.000	0.000
12	C	346	MET	0	0.017	0.005	15.834	-0.003	-0.003	0.000	0.000	0.000	0.000
13	C	347	PRO	0	-0.032	-0.007	17.081	-0.008	-0.008	0.000	0.000	0.000	0.000
14	C	348	PRO	0	0.008	-0.006	20.271	0.003	0.003	0.000	0.000	0.000	0.000
15	C	349	THR	0	-0.028	-0.018	22.356	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	350	GLN	0	0.033	0.029	16.704	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	351	SER	0	-0.008	0.003	20.770	0.001	0.001	0.000	0.000	0.000	0.000
18	C	352	PHE	0	0.027	-0.012	18.240	-0.006	-0.006	0.000	0.000	0.000	0.000
19	C	353	ALA	0	-0.008	0.029	23.765	-0.005	-0.005	0.000	0.000	0.000	0.000
20	C	354	PRO	0	-0.014	-0.036	25.782	-0.003	-0.003	0.000	0.000	0.000	0.000
21	C	355	ASP	-1	-0.839	-0.905	25.310	-0.044	-0.044	0.000	0.000	0.000	0.000
22	C	356	PRO	0	0.041	-0.002	27.488	0.006	0.006	0.000	0.000	0.000	0.000
23	C	357	LYS	1	0.863	0.937	23.467	0.037	0.037	0.000	0.000	0.000	0.000
24	C	358	TYR	0	-0.022	-0.017	22.246	0.007	0.007	0.000	0.000	0.000	0.000
25	C	359	VAL	0	-0.030	0.012	27.652	0.006	0.006	0.000	0.000	0.000	0.000
26	C	360	SER	0	0.008	0.000	30.577	-0.002	-0.002	0.000	0.000	0.000	0.000
27	C	361	SER	0	0.011	0.001	33.946	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	362	LYS	1	0.931	0.958	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	363	NME	0	0.032	0.034	37.783	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:335:ACE )