FMO DATABASE

FMODB ID: N6RNQ

Calculation Name: 2DAS-A-Other549

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

PDB ID: 2DAS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UJ78

Base Structure: SolutionNMR

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-240943.983054
FMO2-HF: Nuclear repulsion	217916.085991
FMO2-HF: Total energy	-23027.897064
FMO2-MP2: Total energy	-23091.943961

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(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.
34.534	35.574	-0.014	-0.453	-0.573	-0.001

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 : 0.872 / q_NPA : 0.923

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	0.006	-0.005	3.848	2.884	3.924	-0.014	-0.453	-0.573	-0.001
4	A	4	GLY	0	0.036	0.023	7.102	0.652	0.652	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.003	0.003	10.900	0.277	0.277	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.014	-0.011	14.341	0.548	0.548	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.032	0.033	16.302	0.683	0.683	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.002	-0.011	19.452	0.265	0.265	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.012	0.005	21.836	0.540	0.540	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.013	0.003	24.666	0.307	0.307	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.013	0.004	28.378	0.151	0.151	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.037	-0.024	31.405	0.244	0.244	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.020	0.022	34.941	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.008	-0.013	38.600	0.119	0.119	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.006	-0.004	41.690	0.042	0.042	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.001	-0.001	42.984	0.034	0.034	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.008	1.003	44.221	6.577	6.577	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.011	0.013	47.097	0.064	0.064	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.023	0.002	49.720	0.060	0.060	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.930	0.963	53.173	6.040	6.040	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.062	0.035	53.227	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.046	-0.034	52.400	0.060	0.060	0.000	0.000	0.000	0.000
23	A	23	CYS	-1	-0.828	-0.700	53.478	-5.990	-5.990	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.018	-0.001	49.008	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.006	-0.030	49.638	-0.207	-0.207	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.017	-0.088	51.987	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.936	0.969	47.276	6.776	6.776	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.989	0.996	53.616	5.544	5.544	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.014	-0.011	56.863	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.003	-0.001	56.649	0.108	0.108	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.025	0.007	59.772	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.955	0.978	62.285	5.065	5.065	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.042	0.015	62.892	0.090	0.090	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.035	-0.005	62.774	0.090	0.090	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.001	0.000	61.915	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.007	0.002	57.156	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.005	0.007	56.835	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.033	0.007	50.784	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.976	0.996	47.194	6.769	6.769	0.000	0.000	0.000	0.000
40	A	40	LYS	1	1.008	0.999	49.385	6.222	6.222	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	0.004	46.664	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.031	-0.015	45.447	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.027	0.005	46.187	0.136	0.136	0.000	0.000	0.000	0.000
44	A	44	HIS	0	0.006	0.016	44.131	0.110	0.110	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.026	0.014	49.225	0.099	0.099	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.042	-0.002	49.788	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.030	-0.093	55.183	0.099	0.099	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.003	-0.014	58.149	0.156	0.156	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.029	0.016	57.967	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.023	0.014	57.652	-0.122	-0.122	0.000	0.000	0.000	0.000
51	A	51	CYS	0	-0.048	-0.029	55.146	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.022	-0.002	53.173	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.028	-0.012	52.828	-0.152	-0.152	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.028	0.010	52.610	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.014	-0.010	45.826	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.081	-0.035	48.034	-0.205	-0.205	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.019	0.016	43.906	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.002	0.013	45.745	0.023	0.023	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.006	-0.012	41.613	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.022	-0.014	39.312	-0.123	-0.123	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.068	-0.040	34.840	-0.116	-0.116	0.000	0.000	0.000	0.000
62	A	62	GLY	-1	-0.917	-0.940	36.782	-8.205	-8.205	0.000	0.000	0.000	0.000

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