FMO DATABASE

FMODB ID: 74JQK

Calculation Name: 5WB8-B-Xray547

Preferred Name: Epidermal growth factor receptor erbB1

Target Type: SINGLE PROTEIN

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-mannopyranose | alpha-d-mannopyranose

Ligand 3-letter code: NAG | BMA | MAN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5WB8

Chain ID: B

ChEMBL ID: CHEMBL203

UniProt ID: P00533

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	39
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-180507.283269
FMO2-HF: Nuclear repulsion	162256.546512
FMO2-HF: Total energy	-18250.736757
FMO2-MP2: Total energy	-18298.913893

3D Structure Molmil

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(B:38:CYS)

Summations of interaction energy for fragment #1(B:38:CYS)

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.
-132.808	-109.464	15.824	-15.864	-23.301	-0.007

Interaction energy analysis for fragmet #1(B:38:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.748 / q_NPA : 0.852

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	B	40	GLU	0	-0.012	-0.035	2.554	3.967	8.373	0.102	-2.027	-2.480	-0.009
4	B	41	ASP	-1	-0.865	-0.937	3.071	-51.721	-49.199	0.031	-1.497	-1.057	-0.014
5	B	42	HIS	0	-0.060	-0.015	3.100	-3.946	-3.206	0.085	-0.233	-0.592	-0.002
6	B	43	ASN	0	-0.038	-0.028	4.755	4.760	4.813	-0.002	-0.007	-0.044	0.000
8	B	45	TYR	0	-0.002	-0.007	3.794	-1.170	-0.525	0.039	-0.137	-0.547	0.000
9	B	46	CYS	0	-0.065	-0.042	2.352	-7.363	-3.750	3.971	-2.936	-4.648	0.012
12	B	49	GLY	0	0.058	0.006	3.828	3.590	4.459	-0.011	-0.348	-0.510	0.000
15	B	53	PHE	0	0.024	0.013	3.443	-4.074	-0.022	0.759	-1.950	-2.861	-0.008
16	B	54	HIS	0	0.019	-0.011	3.018	-29.985	-25.561	0.913	-2.096	-3.240	-0.025
17	B	55	HIS	0	-0.024	0.000	5.036	3.522	3.559	-0.002	-0.005	-0.031	0.000
22	B	60	ALA	0	-0.011	0.002	2.323	-5.058	-4.452	1.625	-0.889	-1.341	-0.007
23	B	61	ILE	0	0.041	0.018	4.005	9.765	10.126	0.006	-0.110	-0.257	0.000
24	B	63	ARG	1	0.929	0.966	1.945	11.774	11.734	8.200	-3.341	-4.818	0.047
25	B	64	CYS	0	-0.059	-0.016	3.440	-1.465	-0.483	0.109	-0.260	-0.830	-0.001
26	B	65	PHE	0	0.009	0.007	4.520	0.026	0.100	-0.001	-0.028	-0.045	0.000
7	B	44	SER	0	0.013	0.000	8.004	0.735	0.735	0.000	0.000	0.000	0.000
10	B	47	ILE	0	0.020	0.021	5.977	-1.858	-1.858	0.000	0.000	0.000	0.000
11	B	48	ASN	0	-0.026	-0.013	7.421	0.237	0.237	0.000	0.000	0.000	0.000
18	B	56	GLU	-1	-0.842	-0.927	8.455	-24.772	-24.772	0.000	0.000	0.000	0.000
19	B	57	LEU	0	-0.055	-0.023	11.098	0.904	0.904	0.000	0.000	0.000	0.000
20	B	58	GLU	-1	-0.843	-0.872	7.473	-32.057	-32.057	0.000	0.000	0.000	0.000
21	B	59	LYS	1	0.773	0.856	5.956	26.823	26.823	0.000	0.000	0.000	0.000
27	B	66	THR	0	0.015	-0.015	7.827	0.493	0.493	0.000	0.000	0.000	0.000
28	B	67	GLY	0	0.033	0.027	11.578	0.047	0.047	0.000	0.000	0.000	0.000
29	B	68	TYR	0	-0.008	0.006	9.453	0.077	0.077	0.000	0.000	0.000	0.000
30	B	69	THR	0	-0.028	-0.023	10.261	-0.051	-0.051	0.000	0.000	0.000	0.000
31	B	70	GLY	0	0.058	0.032	11.117	-0.242	-0.242	0.000	0.000	0.000	0.000
32	B	71	GLU	-1	-0.793	-0.848	9.364	-29.763	-29.763	0.000	0.000	0.000	0.000
33	B	72	ARG	1	0.870	0.922	7.576	24.729	24.729	0.000	0.000	0.000	0.000
34	B	74	GLU	-1	-0.887	-0.948	8.504	-20.361	-20.361	0.000	0.000	0.000	0.000
35	B	75	HIS	0	0.012	0.009	12.270	0.669	0.669	0.000	0.000	0.000	0.000
36	B	76	LEU	0	0.018	-0.001	13.124	-0.572	-0.572	0.000	0.000	0.000	0.000
37	B	77	THR	0	-0.062	-0.043	14.289	-0.018	-0.018	0.000	0.000	0.000	0.000
38	B	78	LEU	0	-0.030	-0.008	16.239	0.294	0.294	0.000	0.000	0.000	0.000
39	B	79	THR	-1	-0.933	-0.957	19.510	-10.744	-10.744	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:38:CYS)