FMO DATABASE

FMODB ID: 159YZ

Calculation Name: 1B34-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B34

Chain ID: B

ChEMBL ID:

UniProt ID: P62314

Base Structure: X-ray

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	74
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-466766.144175
FMO2-HF: Nuclear repulsion	436683.567835
FMO2-HF: Total energy	-30082.57634
FMO2-MP2: Total energy	-30167.753356

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:26:THR)

Summations of interaction energy for fragment #1(A:26:THR)

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.
126.219	129.89	8.11	-4.805	-6.977	-0.05

Interaction energy analysis for fragmet #1(A:26:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / 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

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	28	PRO	0	0.075	0.033	3.500	-6.907	-5.567	0.020	-0.636	-0.724	-0.002
4	A	29	LEU	0	0.040	0.012	2.576	-1.737	-0.581	0.556	-0.410	-1.303	-0.002
5	A	30	SER	0	0.007	-0.001	1.980	-18.992	-18.044	7.515	-3.712	-4.751	-0.045
6	A	31	VAL	0	-0.014	0.003	3.602	5.683	5.910	0.019	-0.047	-0.199	-0.001
7	A	32	LEU	0	0.026	0.034	6.277	4.625	4.625	0.000	0.000	0.000	0.000
8	A	33	THR	0	-0.021	-0.005	5.417	3.464	3.464	0.000	0.000	0.000	0.000
9	A	34	GLN	0	0.015	0.006	7.426	5.757	5.757	0.000	0.000	0.000	0.000
10	A	35	SER	0	-0.018	-0.031	9.658	3.124	3.124	0.000	0.000	0.000	0.000
11	A	36	VAL	0	-0.010	0.001	11.318	1.783	1.783	0.000	0.000	0.000	0.000
12	A	37	LYS	1	0.942	0.978	12.092	24.509	24.509	0.000	0.000	0.000	0.000
13	A	38	ASN	0	-0.017	-0.015	12.841	1.409	1.409	0.000	0.000	0.000	0.000
14	A	39	ASN	0	0.034	0.026	15.479	0.809	0.809	0.000	0.000	0.000	0.000
15	A	40	THR	0	0.013	0.020	13.897	0.738	0.738	0.000	0.000	0.000	0.000
16	A	41	GLN	0	-0.050	-0.015	15.735	0.397	0.397	0.000	0.000	0.000	0.000
17	A	42	VAL	0	0.007	-0.002	11.572	-1.050	-1.050	0.000	0.000	0.000	0.000
18	A	43	LEU	0	0.021	0.008	14.655	1.323	1.323	0.000	0.000	0.000	0.000
19	A	44	ILE	0	-0.001	-0.007	13.258	-1.829	-1.829	0.000	0.000	0.000	0.000
20	A	45	ASN	0	-0.004	-0.002	14.456	2.651	2.651	0.000	0.000	0.000	0.000
21	A	46	CYS	0	0.006	-0.014	14.987	-1.251	-1.251	0.000	0.000	0.000	0.000
22	A	47	ARG	1	0.950	0.969	15.230	17.394	17.394	0.000	0.000	0.000	0.000
23	A	48	ASN	0	0.011	0.006	18.786	0.040	0.040	0.000	0.000	0.000	0.000
24	A	49	ASN	0	0.031	0.010	21.225	0.070	0.070	0.000	0.000	0.000	0.000
25	A	50	LYS	1	0.956	1.001	20.820	13.133	13.133	0.000	0.000	0.000	0.000
26	A	51	LYS	1	0.890	0.934	19.274	14.635	14.635	0.000	0.000	0.000	0.000
27	A	52	LEU	0	0.040	0.029	18.005	0.624	0.624	0.000	0.000	0.000	0.000
28	A	53	LEU	0	-0.024	0.002	17.693	-1.170	-1.170	0.000	0.000	0.000	0.000
29	A	54	GLY	0	0.055	0.022	17.800	0.959	0.959	0.000	0.000	0.000	0.000
30	A	55	ARG	1	0.857	0.926	16.988	14.588	14.588	0.000	0.000	0.000	0.000
31	A	56	VAL	0	0.022	0.004	11.637	0.338	0.338	0.000	0.000	0.000	0.000
32	A	57	LYS	1	0.909	0.974	14.845	14.570	14.570	0.000	0.000	0.000	0.000
33	A	58	ALA	0	0.024	0.001	14.231	-0.218	-0.218	0.000	0.000	0.000	0.000
34	A	59	PHE	0	-0.021	-0.011	6.678	-0.344	-0.344	0.000	0.000	0.000	0.000
35	A	60	ASP	-1	-0.718	-0.842	10.418	-21.311	-21.311	0.000	0.000	0.000	0.000
36	A	61	ARG	1	0.932	0.940	5.271	31.478	31.478	0.000	0.000	0.000	0.000
37	A	62	HIS	0	0.021	0.020	7.373	-2.934	-2.934	0.000	0.000	0.000	0.000
38	A	63	CYS	0	-0.048	-0.020	7.482	-0.725	-0.725	0.000	0.000	0.000	0.000
39	A	64	ASN	0	0.000	-0.001	10.000	1.685	1.685	0.000	0.000	0.000	0.000
40	A	65	MET	0	-0.058	-0.036	10.951	-1.451	-1.451	0.000	0.000	0.000	0.000
41	A	66	VAL	0	0.019	0.033	14.730	1.170	1.170	0.000	0.000	0.000	0.000
42	A	67	LEU	0	-0.005	-0.015	14.894	-0.981	-0.981	0.000	0.000	0.000	0.000
43	A	68	GLU	-1	-0.836	-0.926	18.460	-12.270	-12.270	0.000	0.000	0.000	0.000
44	A	69	ASN	0	-0.045	-0.023	20.680	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	70	VAL	0	0.014	0.000	20.007	-0.394	-0.394	0.000	0.000	0.000	0.000
46	A	71	LYS	1	0.902	0.959	22.204	13.908	13.908	0.000	0.000	0.000	0.000
47	A	72	GLU	-1	-0.870	-0.927	22.462	-12.945	-12.945	0.000	0.000	0.000	0.000
48	A	73	MET	-1	-0.869	-0.937	21.814	-12.167	-12.167	0.000	0.000	0.000	0.000
49	A	93	ASP	0	-0.097	-0.050	28.282	0.181	0.181	0.000	0.000	0.000	0.000
50	A	94	ARG	1	0.965	0.963	27.119	11.295	11.295	0.000	0.000	0.000	0.000
51	A	95	TYR	0	0.013	0.005	26.147	-0.397	-0.397	0.000	0.000	0.000	0.000
52	A	96	ILE	0	0.001	-0.003	24.674	0.319	0.319	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.008	0.019	24.708	-0.470	-0.470	0.000	0.000	0.000	0.000
54	A	98	LYS	1	0.915	0.936	23.351	11.328	11.328	0.000	0.000	0.000	0.000
55	A	99	MET	0	0.016	0.019	20.254	0.148	0.148	0.000	0.000	0.000	0.000
56	A	100	PHE	0	0.018	0.014	17.321	-0.594	-0.594	0.000	0.000	0.000	0.000
57	A	101	LEU	0	0.001	-0.001	15.165	0.503	0.503	0.000	0.000	0.000	0.000
58	A	102	ARG	1	0.905	0.923	16.435	14.317	14.317	0.000	0.000	0.000	0.000
59	A	103	GLY	0	0.054	0.017	12.582	0.124	0.124	0.000	0.000	0.000	0.000
60	A	104	ASP	-1	-0.836	-0.891	12.836	-16.725	-16.725	0.000	0.000	0.000	0.000
61	A	105	SER	0	-0.032	-0.019	14.918	0.780	0.780	0.000	0.000	0.000	0.000
62	A	106	VAL	0	-0.053	-0.029	10.820	0.390	0.390	0.000	0.000	0.000	0.000
63	A	107	ILE	0	-0.036	0.003	12.647	-0.361	-0.361	0.000	0.000	0.000	0.000
64	A	108	VAL	0	0.012	-0.008	10.686	-2.342	-2.342	0.000	0.000	0.000	0.000
65	A	109	VAL	0	-0.016	0.005	8.786	1.908	1.908	0.000	0.000	0.000	0.000
66	A	110	LEU	0	0.019	0.009	9.949	-2.604	-2.604	0.000	0.000	0.000	0.000
67	A	111	ARG	1	0.927	0.962	9.622	27.403	27.403	0.000	0.000	0.000	0.000
68	A	112	ASN	0	-0.002	-0.003	13.254	0.535	0.535	0.000	0.000	0.000	0.000
69	A	113	PRO	0	-0.016	-0.008	15.222	0.514	0.514	0.000	0.000	0.000	0.000
70	A	114	LEU	0	0.026	0.011	17.774	0.418	0.418	0.000	0.000	0.000	0.000
71	A	115	ILE	0	-0.007	-0.009	18.098	-0.636	-0.636	0.000	0.000	0.000	0.000
72	A	116	ALA	0	-0.001	0.006	21.972	0.504	0.504	0.000	0.000	0.000	0.000
73	A	117	GLY	0	-0.014	-0.009	24.809	-0.197	-0.197	0.000	0.000	0.000	0.000
74	A	118	LYS	0	0.049	0.036	25.228	-2.193	-2.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)