FMO DATABASE

FMODB ID: 3K1LL

Calculation Name: 1X2N-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X2N

Chain ID: A

ChEMBL ID:

UniProt ID: P55347

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	73
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-417960.465505
FMO2-HF: Nuclear repulsion	389863.681395
FMO2-HF: Total energy	-28096.78411
FMO2-MP2: Total energy	-28180.001482

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.
110.467	111.088	-0.005	-0.204	-0.411	0

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 : 0.885 / q_NPA : 0.932

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].
3	A	3	SER	0	0.039	0.020	3.826	2.468	3.089	-0.005	-0.204	-0.411
4	A	4	GLY	0	0.046	0.014	6.720	1.472	1.472	0.000	0.000	0.000
5	A	5	SER	0	-0.021	-0.008	10.398	1.765	1.765	0.000	0.000	0.000
6	A	6	SER	0	-0.025	-0.004	11.088	1.089	1.089	0.000	0.000	0.000
7	A	7	GLY	0	0.051	0.034	12.791	-0.024	-0.024	0.000	0.000	0.000
8	A	8	LYS	1	0.973	0.974	15.939	17.181	17.181	0.000	0.000	0.000
9	A	9	ASN	0	0.004	-0.002	18.721	0.980	0.980	0.000	0.000	0.000
10	A	10	LYS	1	0.992	0.994	20.892	13.794	13.794	0.000	0.000	0.000
11	A	11	ARG	1	0.971	0.984	24.425	11.372	11.372	0.000	0.000	0.000
12	A	12	GLY	0	0.004	0.008	23.144	-0.503	-0.503	0.000	0.000	0.000
13	A	13	VAL	0	0.001	0.005	24.119	0.353	0.353	0.000	0.000	0.000
14	A	14	LEU	0	-0.006	0.005	20.789	-0.551	-0.551	0.000	0.000	0.000
15	A	15	PRO	0	0.073	0.037	23.947	0.582	0.582	0.000	0.000	0.000
16	A	16	LYS	1	0.968	0.973	27.050	9.933	9.933	0.000	0.000	0.000
17	A	17	HIS	0	0.010	0.008	25.395	0.513	0.513	0.000	0.000	0.000
18	A	18	ALA	0	0.084	0.035	23.175	-0.039	-0.039	0.000	0.000	0.000
19	A	19	THR	0	-0.068	-0.047	24.985	0.117	0.117	0.000	0.000	0.000
20	A	20	ASN	0	0.020	0.009	27.334	0.193	0.193	0.000	0.000	0.000
21	A	21	VAL	0	0.059	0.037	24.316	0.252	0.252	0.000	0.000	0.000
22	A	22	MET	0	-0.016	0.007	22.212	-0.133	-0.133	0.000	0.000	0.000
23	A	23	ARG	1	0.935	0.958	25.670	10.373	10.373	0.000	0.000	0.000
24	A	24	SER	0	-0.008	0.011	29.339	0.269	0.269	0.000	0.000	0.000
25	A	25	TRP	0	-0.016	-0.006	24.537	0.227	0.227	0.000	0.000	0.000
26	A	26	LEU	0	-0.021	-0.026	26.776	0.065	0.065	0.000	0.000	0.000
27	A	27	PHE	0	-0.017	-0.021	28.738	0.151	0.151	0.000	0.000	0.000
28	A	28	GLN	0	0.020	0.016	30.294	0.250	0.250	0.000	0.000	0.000
29	A	29	HIS	1	0.877	0.949	27.073	11.193	11.193	0.000	0.000	0.000
30	A	30	ILE	0	0.025	0.026	30.246	-0.173	-0.173	0.000	0.000	0.000
31	A	31	GLY	0	0.019	0.012	32.181	-0.035	-0.035	0.000	0.000	0.000
32	A	32	HIS	0	-0.022	-0.010	26.239	0.087	0.087	0.000	0.000	0.000
33	A	33	PRO	0	0.020	0.020	26.885	-0.375	-0.375	0.000	0.000	0.000
34	A	34	TYR	0	-0.043	-0.038	22.744	-0.631	-0.631	0.000	0.000	0.000
35	A	35	PRO	0	-0.045	-0.005	19.648	0.082	0.082	0.000	0.000	0.000
36	A	36	THR	0	0.091	0.025	19.972	-0.799	-0.799	0.000	0.000	0.000
37	A	37	GLU	-1	-0.923	-0.980	15.272	-18.614	-18.614	0.000	0.000	0.000
38	A	38	ASP	-1	-0.874	-0.917	16.035	-16.589	-16.589	0.000	0.000	0.000
39	A	39	GLU	-1	-0.788	-0.901	18.534	-13.109	-13.109	0.000	0.000	0.000
40	A	40	LYS	1	0.851	0.915	15.238	17.546	17.546	0.000	0.000	0.000
41	A	41	LYS	1	0.944	0.972	12.702	19.906	19.906	0.000	0.000	0.000
42	A	42	GLN	0	0.018	0.006	16.237	0.003	0.003	0.000	0.000	0.000
43	A	43	ILE	0	-0.007	-0.009	19.926	0.314	0.314	0.000	0.000	0.000
44	A	44	ALA	0	-0.035	0.013	15.552	0.286	0.286	0.000	0.000	0.000
45	A	45	ALA	0	0.049	0.030	17.607	0.082	0.082	0.000	0.000	0.000
46	A	46	GLN	0	0.015	0.009	19.193	0.382	0.382	0.000	0.000	0.000
47	A	47	THR	0	-0.122	-0.089	20.537	0.506	0.506	0.000	0.000	0.000
48	A	48	ASN	0	-0.010	0.002	18.753	-0.464	-0.464	0.000	0.000	0.000
49	A	49	LEU	0	-0.046	-0.008	17.621	-0.203	-0.203	0.000	0.000	0.000
50	A	50	THR	0	0.047	-0.009	12.144	-1.022	-1.022	0.000	0.000	0.000
51	A	51	LEU	0	0.073	0.016	11.093	0.983	0.983	0.000	0.000	0.000
52	A	52	LEU	0	-0.005	0.027	11.411	1.383	1.383	0.000	0.000	0.000
53	A	53	GLN	0	0.050	0.050	13.493	0.447	0.447	0.000	0.000	0.000
54	A	54	VAL	0	0.048	0.034	16.564	1.080	1.080	0.000	0.000	0.000
55	A	55	ASN	0	-0.017	-0.017	14.495	1.706	1.706	0.000	0.000	0.000
56	A	56	ASN	0	-0.044	-0.035	15.941	1.467	1.467	0.000	0.000	0.000
57	A	57	TRP	0	0.016	0.007	19.179	0.885	0.885	0.000	0.000	0.000
58	A	58	PHE	0	0.064	0.021	20.442	0.697	0.697	0.000	0.000	0.000
59	A	59	ILE	0	-0.050	-0.023	18.343	0.639	0.639	0.000	0.000	0.000
60	A	60	ASN	0	-0.027	-0.012	22.586	0.886	0.886	0.000	0.000	0.000
61	A	61	ALA	0	0.015	0.002	25.166	0.532	0.532	0.000	0.000	0.000
62	A	62	ARG	1	1.009	0.997	22.962	13.223	13.223	0.000	0.000	0.000
63	A	63	ARG	1	0.954	0.978	26.131	11.675	11.675	0.000	0.000	0.000
64	A	64	ARG	1	0.919	0.967	29.017	10.280	10.280	0.000	0.000	0.000
65	A	65	ILE	0	0.014	0.005	29.802	0.265	0.265	0.000	0.000	0.000
66	A	66	LEU	0	-0.024	-0.008	28.605	0.132	0.132	0.000	0.000	0.000
67	A	67	GLN	0	-0.007	0.002	32.701	-0.041	-0.041	0.000	0.000	0.000
68	A	68	SER	0	-0.040	-0.018	34.836	0.301	0.301	0.000	0.000	0.000
69	A	69	GLY	0	0.013	-0.007	37.057	0.000	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.034	-0.001	36.622	0.203	0.203	0.000	0.000	0.000
71	A	71	SER	0	-0.053	-0.022	39.750	0.080	0.080	0.000	0.000	0.000
72	A	72	SER	0	-0.025	-0.014	41.432	-0.021	-0.021	0.000	0.000	0.000
73	A	73	GLY	-1	-0.916	-0.944	44.096	-6.857	-6.857	0.000	0.000	0.000

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