FMO DATABASE

FMODB ID: VVZ51

Calculation Name: 1DWM-A-Other547

Preferred Name:

Target Type:

Ligand Name: acetyl group

Ligand 3-letter code: ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DWM

Chain ID: A

ChEMBL ID:

UniProt ID: P82381

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	68
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-400585.545726
FMO2-HF: Nuclear repulsion	373338.872788
FMO2-HF: Total energy	-27246.672938
FMO2-MP2: Total energy	-27324.267133

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(A:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
51.913	54.859	-0.028	-1.526	-1.392	-0.005

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.871 / q_NPA : 0.925

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

Sort

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	3	ARG	1	0.983	0.998	3.869	33.289	36.235	-0.028	-1.526	-1.392	-0.005
4	A	4	CYS	0	0.012	0.014	5.974	-0.365	-0.365	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.019	0.016	7.886	0.738	0.738	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.067	0.034	10.977	0.524	0.524	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.799	0.877	13.693	12.762	12.762	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.014	0.000	11.207	-1.532	-1.532	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.022	-0.022	14.892	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.008	-0.004	17.193	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.023	-0.001	21.291	0.477	0.477	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.807	-0.895	23.826	-12.727	-12.727	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.074	-0.033	23.822	0.439	0.439	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.012	0.002	26.709	0.189	0.189	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.029	0.018	29.117	0.224	0.224	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.926	0.970	29.861	10.297	10.297	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.047	0.023	31.724	-0.166	-0.166	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.074	0.013	29.215	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.021	-0.008	28.491	-0.432	-0.432	0.000	0.000	0.000	0.000
20	A	20	MET	0	0.033	0.021	29.052	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.007	0.010	26.405	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.050	0.011	24.381	-0.485	-0.485	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.040	0.020	24.154	-0.412	-0.412	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.079	-0.061	24.250	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.001	0.002	19.301	-0.321	-0.321	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.804	-0.881	20.338	-13.574	-13.574	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.902	0.961	21.342	11.109	11.109	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.854	-0.904	20.717	-13.422	-13.422	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.079	-0.049	13.844	-0.333	-0.333	0.000	0.000	0.000	0.000
30	A	30	ARG	1	1.009	1.007	17.875	13.077	13.077	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.083	-0.040	11.595	-1.017	-1.017	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.023	-0.004	13.532	-0.848	-0.848	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.863	0.932	16.017	15.053	15.053	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.018	-0.011	18.978	-0.536	-0.536	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.038	-0.024	21.442	0.431	0.431	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	0.003	24.133	-0.115	-0.115	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.024	-0.005	24.439	0.159	0.159	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.905	0.957	28.857	8.720	8.720	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.848	-0.913	29.856	-10.588	-10.588	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.005	0.000	29.663	0.294	0.294	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.056	-0.014	28.096	0.132	0.132	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.008	0.002	27.419	-0.416	-0.416	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.014	0.004	23.136	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.019	-0.010	18.850	0.211	0.211	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.947	0.959	18.727	14.746	14.746	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.834	-0.889	14.046	-19.731	-19.731	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.015	-0.017	8.168	-0.294	-0.294	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.856	0.908	11.331	18.217	18.217	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.787	-0.881	11.690	-19.039	-19.039	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.746	0.853	14.415	19.669	19.669	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.000	0.014	16.344	-0.763	-0.763	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.012	-0.003	18.880	1.000	1.000	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.018	-0.018	21.950	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.012	0.015	23.517	0.344	0.344	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.014	-0.006	27.454	0.136	0.136	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.098	0.043	31.157	0.075	0.075	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.839	-0.944	34.707	-8.463	-8.463	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.031	0.006	37.620	0.137	0.137	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.024	0.015	34.229	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.045	-0.026	33.336	-0.233	-0.233	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.022	-0.014	27.196	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.027	-0.040	30.196	0.033	0.033	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.006	0.004	25.321	-0.206	-0.206	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.034	0.010	21.747	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.024	0.053	22.445	-0.593	-0.593	0.000	0.000	0.000	0.000
66	A	67	HIS	1	0.839	0.879	16.890	16.307	16.307	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.015	0.024	12.015	0.274	0.274	0.000	0.000	0.000	0.000
68	A	69	THR	-1	-0.853	-0.897	15.306	-19.271	-19.271	0.000	0.000	0.000	0.000

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