FMO DATABASE

FMODB ID: KVG93

Calculation Name: 1WOT-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WOT

Chain ID: A

ChEMBL ID:

UniProt ID: P83814

Base Structure: SolutionNMR

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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-696688.348365
FMO2-HF: Nuclear repulsion	658964.521752
FMO2-HF: Total energy	-37723.826613
FMO2-MP2: Total energy	-37835.009903

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:-2:GLY)

Summations of interaction energy for fragment #1(A:-2: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.
-38.255	-37.274	-0.003	-0.399	-0.578	-0.001

Interaction energy analysis for fragmet #1(A:-2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.906

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	0	HIS	0	0.003	0.006	3.852	-3.493	-2.849	0.000	-0.341	-0.303	-0.001
12	A	9	ARG	1	0.859	0.941	4.510	40.031	40.057	-0.001	-0.002	-0.022	0.000
72	A	69	GLY	0	0.018	0.022	4.415	-5.231	-5.144	-0.001	-0.017	-0.069	0.000
73	A	70	VAL	0	-0.029	-0.023	4.304	-6.269	-6.045	-0.001	-0.039	-0.184	0.000
4	A	1	MET	0	-0.039	0.006	6.308	1.396	1.396	0.000	0.000	0.000	0.000
5	A	2	ASP	-1	-0.747	-0.867	7.326	-27.497	-27.497	0.000	0.000	0.000	0.000
6	A	3	LEU	0	0.021	0.002	10.676	-0.383	-0.383	0.000	0.000	0.000	0.000
7	A	4	GLU	-1	-0.907	-0.961	13.486	-19.607	-19.607	0.000	0.000	0.000	0.000
8	A	5	THR	0	0.000	-0.002	7.092	0.632	0.632	0.000	0.000	0.000	0.000
9	A	6	LEU	0	-0.026	-0.042	9.878	-0.414	-0.414	0.000	0.000	0.000	0.000
10	A	7	ARG	1	0.916	0.969	11.507	18.104	18.104	0.000	0.000	0.000	0.000
11	A	8	ALA	0	0.040	0.034	11.174	0.762	0.762	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.928	0.971	11.928	20.631	20.631	0.000	0.000	0.000	0.000
14	A	11	GLU	-1	-0.830	-0.910	15.169	-14.838	-14.838	0.000	0.000	0.000	0.000
15	A	12	ALA	0	-0.004	0.000	14.247	0.804	0.804	0.000	0.000	0.000	0.000
16	A	13	VAL	0	-0.017	-0.028	13.276	0.602	0.602	0.000	0.000	0.000	0.000
17	A	14	LEU	0	0.050	0.025	16.126	0.705	0.705	0.000	0.000	0.000	0.000
18	A	15	SER	0	-0.002	0.011	19.443	0.913	0.913	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.046	-0.031	15.113	0.685	0.685	0.000	0.000	0.000	0.000
20	A	17	CYS	0	-0.039	-0.005	18.438	0.327	0.327	0.000	0.000	0.000	0.000
21	A	18	ALA	0	0.045	0.027	21.020	0.565	0.565	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.902	0.956	21.706	13.939	13.939	0.000	0.000	0.000	0.000
23	A	20	HIS	0	-0.053	-0.040	19.027	0.247	0.247	0.000	0.000	0.000	0.000
24	A	21	GLY	0	0.010	0.013	23.772	0.359	0.359	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.021	-0.024	22.690	0.163	0.163	0.000	0.000	0.000	0.000
26	A	23	VAL	0	0.060	0.032	24.622	-0.261	-0.261	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.880	0.941	26.637	10.296	10.296	0.000	0.000	0.000	0.000
28	A	25	VAL	0	0.004	-0.006	20.317	-0.198	-0.198	0.000	0.000	0.000	0.000
29	A	26	ARG	1	0.873	0.954	22.144	12.001	12.001	0.000	0.000	0.000	0.000
30	A	27	VAL	0	0.011	0.018	17.759	-0.391	-0.391	0.000	0.000	0.000	0.000
31	A	28	PHE	0	-0.018	-0.012	20.230	0.776	0.776	0.000	0.000	0.000	0.000
32	A	29	GLY	0	0.097	0.053	21.012	-0.494	-0.494	0.000	0.000	0.000	0.000
33	A	30	SER	0	0.027	0.006	19.436	0.085	0.085	0.000	0.000	0.000	0.000
34	A	31	VAL	0	0.056	0.031	15.275	-0.180	-0.180	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.050	-0.020	18.111	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.910	0.947	20.584	12.035	12.035	0.000	0.000	0.000	0.000
37	A	34	GLY	0	-0.027	-0.004	18.248	0.369	0.369	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.951	-0.975	18.101	-15.486	-15.486	0.000	0.000	0.000	0.000
39	A	36	ALA	0	-0.011	-0.024	14.036	0.198	0.198	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.865	0.943	13.942	16.921	16.921	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.925	-0.982	8.876	-28.781	-28.781	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.945	-0.965	10.510	-20.129	-20.129	0.000	0.000	0.000	0.000
43	A	40	SER	0	-0.032	-0.016	12.513	2.390	2.390	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.957	-0.951	12.597	-19.096	-19.096	0.000	0.000	0.000	0.000
45	A	42	LEU	0	-0.015	-0.019	12.095	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	43	ASP	-1	-0.823	-0.904	14.989	-14.697	-14.697	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.040	-0.037	16.192	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	45	LEU	0	-0.043	-0.003	19.323	0.491	0.491	0.000	0.000	0.000	0.000
49	A	46	VAL	0	0.025	0.005	21.330	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	47	ALA	0	-0.028	-0.013	24.111	0.259	0.259	0.000	0.000	0.000	0.000
51	A	48	PHE	0	-0.015	-0.018	22.272	-0.150	-0.150	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.906	-0.959	27.994	-9.713	-9.713	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.883	-0.950	31.104	-8.641	-8.641	0.000	0.000	0.000	0.000
54	A	51	GLY	0	-0.022	-0.016	32.897	-0.131	-0.131	0.000	0.000	0.000	0.000
55	A	52	ARG	1	0.870	0.968	27.719	10.182	10.182	0.000	0.000	0.000	0.000
56	A	53	THR	0	0.014	-0.001	28.513	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	54	LEU	0	0.022	-0.015	25.130	-0.446	-0.446	0.000	0.000	0.000	0.000
58	A	55	LEU	0	-0.003	0.016	24.209	-0.615	-0.615	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.785	-0.895	23.247	-12.275	-12.275	0.000	0.000	0.000	0.000
60	A	57	HIS	1	0.854	0.930	22.110	11.445	11.445	0.000	0.000	0.000	0.000
61	A	58	ALA	0	0.037	0.023	19.901	-0.736	-0.736	0.000	0.000	0.000	0.000
62	A	59	ARG	1	0.900	0.960	18.476	13.362	13.362	0.000	0.000	0.000	0.000
63	A	60	LEU	0	0.058	0.021	17.461	-0.916	-0.916	0.000	0.000	0.000	0.000
64	A	61	LYS	1	0.908	0.927	14.778	17.801	17.801	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.035	-0.014	13.934	-1.197	-1.197	0.000	0.000	0.000	0.000
66	A	63	ALA	0	0.008	0.006	12.916	-1.697	-1.697	0.000	0.000	0.000	0.000
67	A	64	LEU	0	-0.039	-0.014	12.466	-1.366	-1.366	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.802	-0.899	9.788	-24.796	-24.796	0.000	0.000	0.000	0.000
69	A	66	GLY	0	-0.036	-0.007	8.269	-3.507	-3.507	0.000	0.000	0.000	0.000
70	A	67	LEU	0	-0.034	-0.031	7.913	-3.394	-3.394	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.080	-0.032	7.399	-1.650	-1.650	0.000	0.000	0.000	0.000
74	A	71	ARG	1	0.984	0.987	6.865	24.091	24.091	0.000	0.000	0.000	0.000
75	A	72	VAL	0	-0.023	-0.018	10.593	-0.156	-0.156	0.000	0.000	0.000	0.000
76	A	73	ASP	-1	-0.888	-0.922	13.321	-14.751	-14.751	0.000	0.000	0.000	0.000
77	A	74	ILE	0	-0.085	-0.044	17.058	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	75	VAL	0	0.039	0.029	19.655	0.663	0.663	0.000	0.000	0.000	0.000
79	A	76	SER	0	-0.015	-0.022	23.175	0.187	0.187	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.783	-0.909	26.252	-9.920	-9.920	0.000	0.000	0.000	0.000
81	A	78	ARG	1	0.903	0.955	29.195	9.450	9.450	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.010	0.015	29.198	0.265	0.265	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.001	0.015	26.927	0.019	0.019	0.000	0.000	0.000	0.000
84	A	81	ALA	0	0.023	0.022	30.114	0.331	0.331	0.000	0.000	0.000	0.000
85	A	82	PRO	0	0.024	0.006	32.941	-0.180	-0.180	0.000	0.000	0.000	0.000
86	A	83	ARG	1	1.023	0.994	34.778	8.538	8.538	0.000	0.000	0.000	0.000
87	A	84	LEU	0	0.037	0.023	28.830	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.881	0.934	30.295	9.180	9.180	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.940	-0.977	31.039	-8.552	-8.552	0.000	0.000	0.000	0.000
90	A	87	GLN	0	-0.043	-0.018	29.998	0.218	0.218	0.000	0.000	0.000	0.000
91	A	88	VAL	0	0.022	-0.004	25.792	-0.173	-0.173	0.000	0.000	0.000	0.000
92	A	89	LEU	0	-0.059	-0.045	27.242	-0.316	-0.316	0.000	0.000	0.000	0.000
93	A	90	ARG	1	0.889	0.948	29.329	8.892	8.892	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.901	-0.938	25.147	-11.785	-11.785	0.000	0.000	0.000	0.000
95	A	92	ALA	0	-0.066	-0.026	24.495	-0.503	-0.503	0.000	0.000	0.000	0.000
96	A	93	ILE	0	-0.002	0.004	20.215	0.384	0.384	0.000	0.000	0.000	0.000
97	A	94	PRO	0	-0.086	-0.057	22.759	-0.462	-0.462	0.000	0.000	0.000	0.000
98	A	95	LEU	-1	-0.889	-0.940	17.696	-13.895	-13.895	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLY)