FMO DATABASE

FMODB ID: 8QN3Y

Calculation Name: 2DAH-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DAH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H347

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	54
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-228537.337428
FMO2-HF: Nuclear repulsion	208982.247203
FMO2-HF: Total energy	-19555.090224
FMO2-MP2: Total energy	-19611.973252

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:GLY)

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

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.
-22.895	-21.968	-0.012	-0.374	-0.541	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.926

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	A	3	SER	0	0.033	0.017	3.846	4.270	5.197	-0.012	-0.374	-0.541	-0.002
4	A	4	GLY	0	0.052	0.028	5.251	3.624	3.624	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.017	-0.001	5.236	-4.655	-4.655	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.006	0.000	5.476	-6.304	-6.304	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.013	-0.003	6.412	4.442	4.442	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.002	-0.004	8.501	-3.040	-3.040	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.049	0.024	10.538	-0.617	-0.617	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.001	0.006	5.939	3.128	3.128	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.044	0.016	6.552	1.444	1.444	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.045	0.020	9.415	0.381	0.381	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.021	-0.012	12.642	1.960	1.960	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.987	-0.987	8.735	-28.769	-28.769	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.021	-0.004	12.510	1.278	1.278	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.030	0.018	14.758	1.212	1.212	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.927	0.961	15.866	17.667	17.667	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.030	-0.012	15.955	1.186	1.186	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.040	-0.019	17.957	0.841	0.841	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.039	0.033	20.675	0.703	0.703	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.006	0.007	20.317	0.525	0.525	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.069	-0.042	20.402	-0.917	-0.917	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.064	0.035	22.002	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.966	0.965	15.568	17.575	17.575	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.916	-0.939	19.212	-13.317	-13.317	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.060	0.024	21.638	-0.097	-0.097	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.024	-0.032	18.464	0.507	0.507	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.008	0.001	15.937	-0.543	-0.543	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.014	0.007	18.876	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.009	0.010	21.344	0.174	0.174	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.036	-0.016	15.127	-0.144	-0.144	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.034	-0.023	18.281	-0.407	-0.407	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.034	-0.011	19.715	0.213	0.213	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.078	-0.049	19.044	0.222	0.222	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.019	0.023	18.393	0.072	0.072	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.035	-0.026	14.717	-1.185	-1.185	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.878	-0.930	14.873	-17.223	-17.223	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.048	0.007	14.377	0.441	0.441	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.902	-0.936	17.389	-13.518	-13.518	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.025	0.004	20.549	0.788	0.788	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.015	-0.017	19.293	0.597	0.597	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.004	-0.006	20.458	0.581	0.581	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.921	-0.958	22.903	-10.681	-10.681	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.892	0.952	24.300	12.353	12.353	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.031	-0.014	21.002	0.400	0.400	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.933	0.958	25.552	11.278	11.278	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.030	-0.002	28.152	0.426	0.426	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.051	-0.020	28.079	0.434	0.434	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.013	-0.002	28.523	0.167	0.167	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.016	0.018	30.467	0.136	0.136	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.047	-0.035	34.010	-0.124	-0.124	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.034	-0.027	34.724	0.119	0.119	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.038	-0.020	33.893	0.213	0.213	0.000	0.000	0.000	0.000
54	A	54	GLY	-1	-0.926	-0.939	29.896	-10.521	-10.521	0.000	0.000	0.000	0.000

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