FMO DATABASE

FMODB ID: 9L9M2

Calculation Name: 1U2H-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1U2H

Chain ID: A

ChEMBL ID:

UniProt ID: Q15772

Base Structure: X-ray

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	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-689057.221123
FMO2-HF: Nuclear repulsion	650436.213563
FMO2-HF: Total energy	-38621.00756
FMO2-MP2: Total energy	-38731.544096

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:17:LYS)

Summations of interaction energy for fragment #1(A:17: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.
-220.675	-215.758	43.485	-23.974	-24.426	-0.272

Interaction energy analysis for fragmet #1(A:17:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.640 / q_NPA : 1.819

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	19	PRO	0	0.072	0.060	3.840	0.749	2.400	-0.021	-0.739	-0.890	0.000
30	A	46	GLU	-1	-0.934	-0.959	2.113	-90.409	-89.666	3.849	-2.507	-2.084	-0.015
31	A	47	PRO	0	0.137	0.056	2.132	-32.485	-30.558	6.360	-4.716	-3.571	-0.048
32	A	48	LYS	1	0.871	0.952	5.181	41.828	41.817	-0.001	-0.003	0.015	0.000
83	A	99	TYR	-1	-0.836	-0.913	1.795	-208.903	-208.311	33.299	-16.008	-17.883	-0.209
84	A	100	GLY	0	-0.003	-0.005	5.327	3.966	3.981	-0.001	-0.001	-0.013	0.000
4	A	20	PRO	0	-0.015	-0.001	6.530	2.460	2.460	0.000	0.000	0.000	0.000
5	A	21	THR	0	-0.062	-0.039	9.478	3.410	3.410	0.000	0.000	0.000	0.000
6	A	22	PHE	0	0.032	0.009	11.848	-0.250	-0.250	0.000	0.000	0.000	0.000
7	A	23	LYS	1	0.826	0.905	12.056	43.218	43.218	0.000	0.000	0.000	0.000
8	A	24	VAL	0	0.021	0.020	15.915	1.516	1.516	0.000	0.000	0.000	0.000
9	A	25	SER	0	0.013	-0.002	18.500	-1.446	-1.446	0.000	0.000	0.000	0.000
10	A	26	LEU	0	-0.003	-0.016	20.344	0.732	0.732	0.000	0.000	0.000	0.000
11	A	27	MET	0	-0.007	-0.003	23.476	-0.210	-0.210	0.000	0.000	0.000	0.000
12	A	28	ASP	-1	-0.825	-0.908	26.964	-20.251	-20.251	0.000	0.000	0.000	0.000
13	A	29	GLN	0	-0.071	-0.038	28.646	0.641	0.641	0.000	0.000	0.000	0.000
14	A	30	SER	0	0.051	0.029	32.724	0.279	0.279	0.000	0.000	0.000	0.000
15	A	31	VAL	0	0.023	0.034	34.769	0.259	0.259	0.000	0.000	0.000	0.000
16	A	32	ARG	1	0.800	0.874	37.624	14.110	14.110	0.000	0.000	0.000	0.000
17	A	33	GLU	-1	-0.785	-0.887	39.803	-14.751	-14.751	0.000	0.000	0.000	0.000
18	A	34	GLY	0	-0.018	-0.007	40.840	0.291	0.291	0.000	0.000	0.000	0.000
19	A	35	GLN	0	-0.029	-0.015	37.906	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	36	ASP	-1	-0.819	-0.898	34.003	-17.154	-17.154	0.000	0.000	0.000	0.000
21	A	37	VAL	0	-0.040	-0.023	30.416	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	38	ILE	0	-0.014	-0.006	26.529	-0.486	-0.486	0.000	0.000	0.000	0.000
23	A	39	MET	0	-0.006	0.020	25.384	-0.202	-0.202	0.000	0.000	0.000	0.000
24	A	40	SER	0	0.011	-0.008	21.540	-0.351	-0.351	0.000	0.000	0.000	0.000
25	A	41	ILE	0	-0.015	0.001	16.172	0.118	0.118	0.000	0.000	0.000	0.000
26	A	42	ARG	1	0.894	0.947	13.014	37.260	37.260	0.000	0.000	0.000	0.000
27	A	43	VAL	0	0.006	0.007	10.932	-0.648	-0.648	0.000	0.000	0.000	0.000
28	A	44	GLN	0	0.034	0.006	8.803	4.275	4.275	0.000	0.000	0.000	0.000
29	A	45	GLY	0	0.034	0.007	6.003	2.518	2.518	0.000	0.000	0.000	0.000
33	A	49	PRO	0	-0.083	-0.032	7.618	2.651	2.651	0.000	0.000	0.000	0.000
34	A	50	VAL	0	0.061	0.038	9.977	3.201	3.201	0.000	0.000	0.000	0.000
35	A	51	VAL	0	-0.004	-0.015	13.433	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	52	SER	0	-0.041	-0.017	15.944	1.735	1.735	0.000	0.000	0.000	0.000
37	A	53	TRP	0	0.076	0.023	19.425	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	54	LEU	0	-0.037	-0.017	22.250	0.419	0.419	0.000	0.000	0.000	0.000
39	A	55	ARG	1	0.925	0.970	25.608	18.199	18.199	0.000	0.000	0.000	0.000
40	A	56	ASN	0	0.009	-0.009	29.106	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	57	ARG	1	0.904	0.952	26.518	22.324	22.324	0.000	0.000	0.000	0.000
42	A	58	GLN	0	0.023	0.026	27.576	-0.219	-0.219	0.000	0.000	0.000	0.000
43	A	59	PRO	0	0.015	-0.005	25.744	-0.240	-0.240	0.000	0.000	0.000	0.000
44	A	60	VAL	0	0.001	0.005	26.172	0.903	0.903	0.000	0.000	0.000	0.000
45	A	61	ARG	1	0.918	0.970	27.220	18.161	18.161	0.000	0.000	0.000	0.000
46	A	62	PRO	0	0.012	0.012	27.440	0.453	0.453	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.875	-0.954	29.779	-17.659	-17.659	0.000	0.000	0.000	0.000
48	A	64	GLN	0	0.041	0.009	32.299	-0.691	-0.691	0.000	0.000	0.000	0.000
49	A	65	ARG	1	0.784	0.876	34.558	17.171	17.171	0.000	0.000	0.000	0.000
50	A	66	ARG	1	0.906	0.959	29.865	19.137	19.137	0.000	0.000	0.000	0.000
51	A	67	PHE	0	0.007	0.012	26.861	-0.221	-0.221	0.000	0.000	0.000	0.000
52	A	68	ALA	0	0.004	0.001	22.371	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	69	GLU	-1	-0.815	-0.890	22.267	-23.395	-23.395	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.869	-0.941	15.807	-37.178	-37.178	0.000	0.000	0.000	0.000
55	A	71	ALA	0	0.007	0.003	18.269	1.202	1.202	0.000	0.000	0.000	0.000
56	A	72	GLU	-1	-0.883	-0.938	16.687	-30.460	-30.460	0.000	0.000	0.000	0.000
57	A	73	GLY	0	0.027	0.003	14.562	0.307	0.307	0.000	0.000	0.000	0.000
58	A	74	GLY	0	0.014	0.007	13.400	-1.384	-1.384	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.055	-0.024	14.067	0.186	0.186	0.000	0.000	0.000	0.000
60	A	76	CYS	0	-0.017	0.005	15.901	-0.552	-0.552	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.895	0.935	18.729	25.872	25.872	0.000	0.000	0.000	0.000
62	A	78	LEU	0	0.000	0.008	22.412	-0.317	-0.317	0.000	0.000	0.000	0.000
63	A	79	ARG	1	0.825	0.892	25.209	21.980	21.980	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.008	-0.009	28.603	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.015	0.002	32.073	0.033	0.033	0.000	0.000	0.000	0.000
66	A	82	ALA	0	0.021	-0.003	35.210	0.187	0.187	0.000	0.000	0.000	0.000
67	A	83	ALA	0	-0.035	0.001	36.166	0.004	0.004	0.000	0.000	0.000	0.000
68	A	84	GLU	-1	-0.861	-0.931	37.524	-14.999	-14.999	0.000	0.000	0.000	0.000
69	A	85	ARG	1	0.874	0.905	38.402	13.663	13.663	0.000	0.000	0.000	0.000
70	A	86	GLY	0	-0.017	0.003	38.884	-0.196	-0.196	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.764	-0.862	34.094	-17.965	-17.965	0.000	0.000	0.000	0.000
72	A	88	ALA	0	0.005	0.026	33.852	-0.697	-0.697	0.000	0.000	0.000	0.000
73	A	89	GLY	0	-0.019	-0.013	33.385	0.174	0.174	0.000	0.000	0.000	0.000
74	A	90	PHE	0	0.011	0.008	29.327	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	91	TYR	0	-0.015	-0.036	26.379	-0.259	-0.259	0.000	0.000	0.000	0.000
76	A	92	THR	0	-0.029	-0.017	21.826	-0.304	-0.304	0.000	0.000	0.000	0.000
77	A	93	CYS	0	-0.033	0.007	19.024	-0.467	-0.467	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.899	0.934	17.604	29.503	29.503	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.026	0.007	12.582	0.217	0.217	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.005	-0.014	11.686	-0.620	-0.620	0.000	0.000	0.000	0.000
81	A	97	ASN	0	-0.011	-0.022	5.271	2.442	2.442	0.000	0.000	0.000	0.000
82	A	98	GLU	-1	-0.822	-0.920	5.710	-65.641	-65.641	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.016	0.009	8.940	0.951	0.951	0.000	0.000	0.000	0.000
86	A	102	ARG	1	0.885	0.947	12.347	42.321	42.321	0.000	0.000	0.000	0.000
87	A	103	GLN	0	0.039	0.016	14.757	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.047	0.014	18.174	0.215	0.215	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.928	-0.980	20.766	-22.966	-22.966	0.000	0.000	0.000	0.000
90	A	106	ALA	0	0.028	0.034	24.485	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.850	0.923	27.412	17.514	17.514	0.000	0.000	0.000	0.000
92	A	108	LEU	0	-0.002	0.012	31.007	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	109	GLU	-1	-0.897	-0.957	32.819	-16.288	-16.288	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.012	-0.004	36.613	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.851	0.908	39.038	15.707	15.707	0.000	0.000	0.000	0.000
96	A	112	GLY	-1	-0.770	-0.873	42.401	-13.939	-13.939	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:LYS)