FMO DATABASE

FMODB ID: 97212

Calculation Name: 4XQ3-D-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XQ3

Chain ID: D

ChEMBL ID:

UniProt ID: D0KRQ0

Base Structure: X-ray

Registration Date: 2025-10-04

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-502631.69175
FMO2-HF: Nuclear repulsion	471709.841789
FMO2-HF: Total energy	-30921.84996
FMO2-MP2: Total energy	-31012.404622

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:4:LYS)

Summations of interaction energy for fragment #1(A:4:LYS)

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.
-82.236	-82.956	11.003	-4.835	-5.447	-0.06

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.767 / q_NPA : 1.866

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	6	GLU	-1	-0.878	-0.932	3.273	-79.805	-77.714	0.074	-1.008	-1.157	-0.005
7	A	10	LYS	0	-0.056	-0.019	2.042	-32.385	-35.196	10.929	-3.827	-4.290	-0.055
4	A	7	ASN	0	0.009	-0.009	6.112	8.517	8.517	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.102	0.048	9.345	-2.718	-2.718	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.049	0.043	11.063	-0.385	-0.385	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.016	-0.014	7.542	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	12	LEU	0	0.097	0.052	9.559	0.923	0.923	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.920	0.965	5.518	66.199	66.199	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.092	-0.057	6.226	-3.281	-3.281	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.051	0.030	8.854	1.342	1.342	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.058	-0.028	11.107	3.144	3.144	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.073	-0.054	13.147	0.608	0.608	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.847	0.935	11.837	43.333	43.333	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.015	0.006	17.125	0.357	0.357	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.000	0.008	16.861	-1.037	-1.037	0.000	0.000	0.000	0.000
18	A	21	LEU	0	0.053	0.042	19.978	1.136	1.136	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.040	-0.031	20.614	-1.421	-1.421	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.852	0.939	23.074	21.867	21.867	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.008	-0.002	25.302	-0.905	-0.905	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.896	0.933	27.669	22.088	22.088	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.843	-0.891	29.797	-18.936	-18.936	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.026	-0.011	31.154	0.539	0.539	0.000	0.000	0.000	0.000
25	A	28	SER	0	-0.013	-0.024	31.252	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.796	-0.899	27.985	-21.251	-21.251	0.000	0.000	0.000	0.000
27	A	30	TYR	0	-0.017	-0.015	25.941	0.611	0.611	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.062	0.043	24.258	-1.239	-1.239	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.019	-0.001	23.153	0.985	0.985	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.873	0.960	18.846	27.794	27.794	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.019	0.020	14.591	0.815	0.815	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.792	-0.896	16.705	-28.146	-28.146	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.067	-0.039	15.192	-1.290	-1.290	0.000	0.000	0.000	0.000
34	A	37	THR	0	0.050	0.021	12.473	-0.181	-0.181	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.770	-0.843	14.112	-32.416	-32.416	0.000	0.000	0.000	0.000
36	A	39	GLY	0	-0.011	-0.020	13.870	-1.049	-1.049	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.096	-0.065	14.713	0.711	0.711	0.000	0.000	0.000	0.000
38	A	41	MET	0	0.008	-0.004	15.717	1.482	1.482	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.032	-0.017	17.635	2.203	2.203	0.000	0.000	0.000	0.000
40	A	43	LEU	0	0.001	-0.001	16.942	-2.081	-2.081	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.029	-0.014	18.603	1.596	1.596	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.063	0.034	19.386	-1.539	-1.539	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.823	0.895	21.827	24.280	24.280	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.869	-0.929	23.917	-23.153	-23.153	0.000	0.000	0.000	0.000
45	A	48	CYS	0	-0.031	0.002	25.955	0.177	0.177	0.000	0.000	0.000	0.000
46	A	49	THR	0	0.014	-0.017	27.067	0.977	0.977	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.873	-0.905	28.818	-18.710	-18.710	0.000	0.000	0.000	0.000
48	A	51	ILE	0	0.019	0.002	28.865	0.506	0.506	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.908	0.944	31.961	17.462	17.462	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.852	-0.920	29.249	-21.147	-21.147	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.070	-0.028	32.960	0.713	0.713	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.019	-0.025	34.370	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	56	SER	0	0.003	0.012	34.951	-0.203	-0.203	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.902	-0.961	28.880	-20.725	-20.725	0.000	0.000	0.000	0.000
55	A	58	PRO	0	-0.056	-0.023	32.036	0.103	0.103	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.026	-0.014	33.731	0.562	0.562	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.005	0.007	34.273	0.500	0.500	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.919	0.949	30.603	18.608	18.608	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.023	-0.019	29.933	0.499	0.499	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.018	0.005	29.829	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.810	0.885	20.921	25.114	25.114	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.023	0.012	25.118	0.569	0.569	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.015	0.001	22.452	-1.134	-1.134	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.023	0.010	22.322	0.911	0.911	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.961	0.982	22.406	21.052	21.052	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.098	0.038	20.962	0.481	0.481	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.059	-0.035	21.856	0.464	0.464	0.000	0.000	0.000	0.000
68	A	71	ASN	0	-0.062	-0.051	24.778	0.472	0.472	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.024	0.032	20.655	0.677	0.677	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.064	-0.019	24.295	0.150	0.150	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.008	-0.015	21.336	-0.777	-0.777	0.000	0.000	0.000	0.000
72	A	75	ILE	0	0.006	-0.006	17.215	0.638	0.638	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.002	0.013	18.642	-1.021	-1.021	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.041	-0.042	12.965	0.201	0.201	0.000	0.000	0.000	0.000
75	A	78	ASP	-1	-0.790	-0.904	15.611	-36.908	-36.908	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.065	-0.026	17.719	0.528	0.528	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.947	-0.960	20.420	-29.687	-29.687	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.056	-0.036	23.285	0.555	0.555	0.000	0.000	0.000	0.000
79	A	82	VAL	-1	-0.948	-0.960	26.265	-20.758	-20.758	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)