FMO DATABASE

FMODB ID: G7M51

Calculation Name: 2DB7-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DB7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5J3

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-262905.556953
FMO2-HF: Nuclear repulsion	240385.835295
FMO2-HF: Total energy	-22519.721658
FMO2-MP2: Total energy	-22585.028009

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.
-69.573	-67.795	10.533	-6.978	-5.333	-0.082

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 : 0.824 / q_NPA : 0.900

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	A	3	GLY	0	0.028	0.009	3.828	-2.903	-1.979	0.003	-0.355	-0.572	0.000
4	A	4	TYR	0	-0.001	0.020	2.842	4.686	6.237	0.238	-0.666	-1.123	-0.003
5	A	5	PHE	0	0.032	0.009	1.771	-45.858	-46.631	10.293	-5.941	-3.579	-0.079
6	A	6	ASP	-1	-0.826	-0.913	4.379	-32.941	-32.865	-0.001	-0.016	-0.059	0.000
7	A	7	ALA	0	0.013	-0.009	6.279	4.082	4.082	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.010	0.008	9.463	3.248	3.248	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.004	-0.011	8.847	2.417	2.417	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.024	0.016	10.413	1.951	1.951	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.004	-0.006	12.307	2.012	2.012	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.057	-0.029	14.075	1.408	1.408	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.847	-0.913	13.365	-20.582	-20.582	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.010	0.001	16.382	1.222	1.222	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.934	0.977	19.075	16.270	16.270	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.029	-0.026	19.487	0.941	0.941	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.017	0.011	19.552	0.656	0.656	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.103	0.051	23.049	0.580	0.580	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.054	-0.026	24.859	0.499	0.499	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.905	0.924	21.009	14.195	14.195	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.925	-0.945	27.247	-10.859	-10.859	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.020	-0.010	29.140	0.558	0.558	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.006	29.817	0.378	0.378	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.014	0.003	31.377	0.348	0.348	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.811	-0.890	33.094	-8.234	-8.234	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.010	-0.005	34.928	0.328	0.328	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.014	-0.016	35.929	0.284	0.284	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.838	0.906	37.237	8.409	8.409	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.032	-0.041	39.060	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.010	-0.007	40.194	0.227	0.227	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.024	0.001	41.697	0.160	0.160	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.087	-0.041	41.764	0.144	0.144	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.053	-0.018	43.731	0.142	0.142	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.878	-0.923	45.002	-6.736	-6.736	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.028	0.004	46.897	0.126	0.126	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.020	0.002	44.639	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.798	-0.902	45.092	-6.888	-6.888	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.041	-0.048	42.980	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.026	-0.012	43.178	-0.168	-0.168	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.806	-0.891	45.205	-6.913	-6.913	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.011	-0.011	44.256	-0.195	-0.195	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.036	-0.015	42.986	-0.143	-0.143	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.886	0.932	39.959	7.459	7.459	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.016	0.014	39.623	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.936	0.990	38.876	6.979	6.979	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.008	0.017	36.837	-0.240	-0.240	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.043	0.011	34.615	-0.311	-0.311	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.036	-0.029	33.959	-0.336	-0.336	0.000	0.000	0.000	0.000
49	A	49	HIS	0	0.003	0.004	33.478	-0.241	-0.241	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	-0.008	31.702	-0.331	-0.331	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.020	-0.025	29.510	-0.702	-0.702	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.011	0.007	28.637	-0.515	-0.515	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.031	0.014	27.662	-0.540	-0.540	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.074	-0.045	25.741	-0.413	-0.413	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.078	-0.042	24.193	-0.467	-0.467	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.038	-0.027	24.330	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	57	ARG	0	-0.030	0.020	20.330	-2.611	-2.611	0.000	0.000	0.000	0.000

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