FMO DATABASE

FMODB ID: KVQY3

Calculation Name: 3B0A-B-Xray547

Preferred Name:

Target Type:

Ligand Name: tris(hydroxyethyl)aminomethane | zinc ion

Ligand 3-letter code: TAM | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3B0A

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WUB0

Base Structure: X-ray

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	57
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-290815.685491
FMO2-HF: Nuclear repulsion	266391.543184
FMO2-HF: Total energy	-24424.142307
FMO2-MP2: Total energy	-24489.640162

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:191:MET)

Summations of interaction energy for fragment #1(A:191:MET)

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.
-24.876	-23.579	0.008	-0.504	-0.801	0.001

Interaction energy analysis for fragmet #1(A:191:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.920

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	193	VAL	0	0.052	0.032	3.627	-3.339	-2.042	0.008	-0.504	-0.801	0.001
4	A	194	GLY	0	0.037	-0.003	6.643	3.055	3.055	0.000	0.000	0.000	0.000
5	A	195	TRP	0	-0.053	0.003	9.636	-0.341	-0.341	0.000	0.000	0.000	0.000
6	A	196	GLN	0	0.005	0.009	9.710	-1.525	-1.525	0.000	0.000	0.000	0.000
7	A	197	CYS	0	-0.034	-0.014	11.093	2.737	2.737	0.000	0.000	0.000	0.000
8	A	198	PRO	0	-0.008	-0.012	14.246	-0.506	-0.506	0.000	0.000	0.000	0.000
9	A	199	GLY	0	-0.016	-0.009	16.107	0.693	0.693	0.000	0.000	0.000	0.000
10	A	200	CYS	0	-0.015	-0.006	14.825	0.284	0.284	0.000	0.000	0.000	0.000
11	A	201	THR	0	-0.022	-0.010	10.628	-1.292	-1.292	0.000	0.000	0.000	0.000
12	A	202	PHE	0	0.072	0.030	9.332	-3.438	-3.438	0.000	0.000	0.000	0.000
13	A	203	ILE	0	-0.028	-0.012	5.065	1.352	1.352	0.000	0.000	0.000	0.000
14	A	204	ASN	0	0.027	0.014	8.522	-0.159	-0.159	0.000	0.000	0.000	0.000
15	A	205	LYS	1	0.982	0.996	9.481	22.677	22.677	0.000	0.000	0.000	0.000
16	A	206	PRO	0	0.001	0.008	10.343	1.793	1.793	0.000	0.000	0.000	0.000
17	A	207	THR	0	0.002	-0.041	13.464	0.601	0.601	0.000	0.000	0.000	0.000
18	A	208	ARG	1	0.890	0.956	13.465	19.941	19.941	0.000	0.000	0.000	0.000
19	A	209	PRO	0	0.052	0.013	16.255	-0.520	-0.520	0.000	0.000	0.000	0.000
20	A	210	GLY	0	0.044	0.023	18.415	0.399	0.399	0.000	0.000	0.000	0.000
21	A	211	CYS	0	-0.154	-0.061	15.233	-1.147	-1.147	0.000	0.000	0.000	0.000
22	A	212	GLU	-1	-0.863	-0.941	11.537	-21.606	-21.606	0.000	0.000	0.000	0.000
23	A	213	MET	0	0.004	0.002	12.438	0.643	0.643	0.000	0.000	0.000	0.000
24	A	214	CYS	0	0.029	0.012	15.659	0.651	0.651	0.000	0.000	0.000	0.000
25	A	215	CYS	0	0.026	0.021	18.780	0.771	0.771	0.000	0.000	0.000	0.000
26	A	216	ARG	1	0.922	0.968	18.981	15.160	15.160	0.000	0.000	0.000	0.000
27	A	217	ALA	0	0.072	0.025	19.311	-0.882	-0.882	0.000	0.000	0.000	0.000
28	A	218	ARG	1	0.890	0.953	16.530	16.833	16.833	0.000	0.000	0.000	0.000
29	A	219	PRO	0	-0.037	-0.026	16.234	0.785	0.785	0.000	0.000	0.000	0.000
30	A	220	GLU	-1	-0.899	-0.945	19.128	-12.927	-12.927	0.000	0.000	0.000	0.000
31	A	221	THR	0	-0.020	-0.011	19.814	0.014	0.014	0.000	0.000	0.000	0.000
32	A	222	TYR	0	-0.047	-0.022	11.544	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	223	GLN	0	0.020	0.009	17.533	0.222	0.222	0.000	0.000	0.000	0.000
34	A	224	ILE	0	-0.008	-0.005	16.002	-1.343	-1.343	0.000	0.000	0.000	0.000
35	A	225	PRO	0	-0.006	-0.004	12.859	0.963	0.963	0.000	0.000	0.000	0.000
36	A	226	ALA	0	0.044	0.017	16.159	-0.073	-0.073	0.000	0.000	0.000	0.000
37	A	227	SER	0	-0.006	0.003	14.694	0.450	0.450	0.000	0.000	0.000	0.000
38	A	228	TYR	0	-0.001	-0.011	10.505	-1.844	-1.844	0.000	0.000	0.000	0.000
39	A	229	GLN	0	-0.014	-0.009	12.448	1.596	1.596	0.000	0.000	0.000	0.000
40	A	230	PRO	0	-0.026	-0.003	11.851	-1.435	-1.435	0.000	0.000	0.000	0.000
41	A	231	ASP	-1	-0.807	-0.905	9.859	-21.188	-21.188	0.000	0.000	0.000	0.000
42	A	232	GLU	-1	-0.910	-0.976	11.913	-15.555	-15.555	0.000	0.000	0.000	0.000
43	A	233	GLU	-1	-0.925	-0.943	13.742	-16.784	-16.784	0.000	0.000	0.000	0.000
44	A	234	GLU	-1	-0.776	-0.842	13.534	-17.010	-17.010	0.000	0.000	0.000	0.000
45	A	235	ARG	1	0.840	0.913	14.790	17.749	17.749	0.000	0.000	0.000	0.000
46	A	236	ALA	0	0.026	0.018	17.332	0.754	0.754	0.000	0.000	0.000	0.000
47	A	237	ARG	1	0.825	0.886	17.448	16.028	16.028	0.000	0.000	0.000	0.000
48	A	238	LEU	0	-0.054	-0.036	17.162	0.439	0.439	0.000	0.000	0.000	0.000
49	A	239	ALA	0	0.026	0.015	20.866	0.474	0.474	0.000	0.000	0.000	0.000
50	A	240	GLY	0	0.022	0.022	23.007	0.542	0.542	0.000	0.000	0.000	0.000
51	A	241	GLU	-1	-0.961	-0.994	22.675	-12.008	-12.008	0.000	0.000	0.000	0.000
52	A	242	GLU	-1	-0.901	-0.939	25.096	-10.859	-10.859	0.000	0.000	0.000	0.000
53	A	243	GLU	-1	-0.929	-0.975	26.958	-9.333	-9.333	0.000	0.000	0.000	0.000
54	A	244	ALA	0	-0.020	-0.003	28.523	0.357	0.357	0.000	0.000	0.000	0.000
55	A	245	LEU	0	-0.065	-0.034	28.198	0.259	0.259	0.000	0.000	0.000	0.000
56	A	246	ARG	1	0.751	0.863	29.407	10.193	10.193	0.000	0.000	0.000	0.000
57	A	247	GLN	-1	-1.004	-0.974	32.293	-7.979	-7.979	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:191:MET)