FMO DATABASE

FMODB ID: JKNZ9

Calculation Name: 1DV5-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DV5

Chain ID: A

ChEMBL ID:

UniProt ID: P55153

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	80
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-505984.028899
FMO2-HF: Nuclear repulsion	475411.823008
FMO2-HF: Total energy	-30572.20589
FMO2-MP2: Total energy	-30662.424645

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:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-264.377	-255.849	7.775	-8.308	-7.995	-0.094

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.902

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	4	GLU	-1	-0.894	-0.948	3.463	-38.562	-37.248	0.013	-0.620	-0.707	-0.001
5	A	6	ILE	0	0.045	0.039	2.144	3.927	3.381	3.226	-0.893	-1.788	-0.005
6	A	7	LYS	1	0.893	0.934	4.685	42.610	42.697	-0.001	-0.011	-0.075	0.000
77	A	78	GLU	-1	-0.875	-0.952	2.108	-129.187	-122.097	4.382	-6.613	-4.860	-0.087
78	A	79	GLN	0	-0.161	-0.090	5.151	-0.032	0.018	-0.001	0.000	-0.048	0.000
80	A	81	GLN	-1	-0.984	-0.976	2.697	-41.436	-40.903	0.156	-0.171	-0.517	-0.001
4	A	5	ALA	0	-0.009	-0.009	5.599	3.977	3.977	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.016	-0.019	6.669	5.351	5.351	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.051	0.037	8.210	2.761	2.761	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.015	0.002	7.767	2.659	2.659	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.010	-0.012	10.303	2.337	2.337	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.931	-0.962	12.553	-17.183	-17.183	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.014	0.010	11.212	1.524	1.524	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.022	-0.015	13.598	1.257	1.257	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.018	-0.009	16.353	1.167	1.167	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.948	-0.965	17.859	-14.272	-14.272	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.048	-0.017	17.420	0.867	0.867	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.073	-0.045	20.246	0.809	0.809	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.003	0.017	22.303	0.684	0.684	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.059	-0.041	22.774	0.804	0.804	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.925	-0.973	21.287	-15.402	-15.402	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.888	-0.943	22.119	-12.711	-12.711	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.023	0.008	16.675	-0.377	-0.377	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.885	0.965	16.882	16.541	16.541	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.868	0.951	17.179	13.768	13.768	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.047	-0.048	18.284	-0.589	-0.589	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.047	0.012	13.336	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.918	-0.980	16.495	-17.571	-17.571	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.035	-0.004	19.299	0.713	0.713	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.033	-0.019	20.590	-1.005	-1.005	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.027	0.021	17.322	0.520	0.520	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.022	-0.005	21.203	0.395	0.395	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.950	-0.975	24.995	-10.576	-10.576	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.060	-0.043	24.879	0.491	0.491	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.021	-0.012	27.178	0.228	0.228	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.037	-0.010	23.203	0.080	0.080	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.018	-0.009	20.126	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.937	-0.956	24.277	-10.616	-10.616	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.002	-0.024	24.455	-0.082	-0.082	0.000	0.000	0.000	0.000
39	A	40	MET	0	0.011	-0.003	23.271	-0.498	-0.498	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.057	0.030	22.089	-0.247	-0.247	0.000	0.000	0.000	0.000
41	A	42	THR	0	0.049	0.014	18.235	-0.718	-0.718	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.014	0.001	18.479	-0.712	-0.712	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.010	-0.002	19.360	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	LEU	0	0.026	0.013	13.164	-0.533	-0.533	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.011	-0.009	14.514	-1.259	-1.259	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.022	0.006	15.058	-0.538	-0.538	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.836	-0.929	12.040	-22.580	-22.580	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.031	-0.022	9.720	-1.562	-1.562	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.061	-0.032	10.534	-0.939	-0.939	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.068	-0.036	12.706	0.777	0.777	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.063	-0.034	8.628	-0.597	-0.597	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.074	-0.023	5.670	-3.928	-3.928	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.004	0.023	7.576	-1.153	-1.153	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.011	0.005	9.750	1.109	1.109	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.887	-0.942	10.903	-17.295	-17.295	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.042	-0.019	13.787	0.596	0.596	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.035	-0.017	15.332	0.844	0.844	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.019	-0.018	19.117	-0.237	-0.237	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.071	-0.029	21.700	0.093	0.093	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.873	-0.941	25.018	-10.998	-10.998	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.026	0.014	20.011	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.810	-0.926	20.299	-14.190	-14.190	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.937	0.965	20.222	11.685	11.685	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.837	0.914	21.122	13.795	13.795	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.821	-0.905	14.688	-21.206	-21.206	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.028	-0.010	13.349	-1.205	-1.205	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.826	-0.913	17.903	-13.776	-13.776	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.009	0.012	17.536	0.088	0.088	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.019	0.029	14.627	-1.017	-1.017	0.000	0.000	0.000	0.000
70	A	71	ASN	0	-0.001	-0.007	12.667	-3.470	-3.470	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.849	0.953	12.011	15.644	15.644	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.065	0.046	11.576	-1.270	-1.270	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.000	-0.004	7.475	-2.374	-2.374	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.010	-0.010	7.575	-4.622	-4.622	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.807	0.906	9.004	19.950	19.950	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.002	0.004	5.963	0.132	0.132	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.052	-0.032	7.099	4.634	4.634	0.000	0.000	0.000	0.000

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