FMO DATABASE

FMODB ID: 7N7LK

Calculation Name: 6C44-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6C44

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1V0

Base Structure: SolutionNMR

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	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-370600.507757
FMO2-HF: Nuclear repulsion	343274.123156
FMO2-HF: Total energy	-27326.384601
FMO2-MP2: Total energy	-27406.250048

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:35:ALA)

Summations of interaction energy for fragment #1(A:35: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.
179.016	182.578	1.013	-1.667	-2.908	-0.014

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.908 / q_NPA : 0.944

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	37	LEU	0	0.027	0.003	3.848	2.974	4.232	-0.008	-0.502	-0.747	0.000
4	A	38	LEU	0	0.029	0.017	2.404	1.752	2.635	0.751	-0.486	-1.149	-0.005
5	A	39	LEU	0	0.054	0.031	2.420	0.271	1.692	0.270	-0.679	-1.012	-0.009
6	A	40	GLY	0	0.026	0.038	5.671	5.752	5.752	0.000	0.000	0.000	0.000
7	A	41	HIS	0	-0.047	-0.030	6.437	6.587	6.587	0.000	0.000	0.000	0.000
8	A	42	GLY	0	0.041	0.009	5.612	-7.174	-7.174	0.000	0.000	0.000	0.000
9	A	43	PRO	0	0.011	0.006	6.780	3.227	3.227	0.000	0.000	0.000	0.000
10	A	44	ILE	0	0.072	0.017	9.511	0.523	0.523	0.000	0.000	0.000	0.000
11	A	45	ARG	1	0.843	0.881	11.821	21.293	21.293	0.000	0.000	0.000	0.000
12	A	46	MET	0	0.019	0.018	6.610	-0.769	-0.769	0.000	0.000	0.000	0.000
13	A	47	VAL	0	0.001	0.024	11.465	0.617	0.617	0.000	0.000	0.000	0.000
14	A	48	LEU	0	0.030	0.004	13.808	1.109	1.109	0.000	0.000	0.000	0.000
15	A	49	ALA	0	-0.001	0.010	13.388	0.948	0.948	0.000	0.000	0.000	0.000
16	A	50	ILE	0	0.024	0.011	10.404	0.834	0.834	0.000	0.000	0.000	0.000
17	A	51	LEU	0	-0.025	-0.009	14.988	1.086	1.086	0.000	0.000	0.000	0.000
18	A	52	ALA	0	0.010	-0.003	18.331	0.821	0.821	0.000	0.000	0.000	0.000
19	A	53	PHE	0	0.059	0.024	16.648	0.641	0.641	0.000	0.000	0.000	0.000
20	A	54	LEU	0	-0.036	-0.005	17.173	0.754	0.754	0.000	0.000	0.000	0.000
21	A	55	ARG	1	0.887	0.951	20.403	13.800	13.800	0.000	0.000	0.000	0.000
22	A	56	PHE	0	-0.004	-0.001	22.367	0.588	0.588	0.000	0.000	0.000	0.000
23	A	57	THR	0	-0.044	-0.024	19.857	0.181	0.181	0.000	0.000	0.000	0.000
24	A	58	ALA	0	-0.005	0.001	22.562	0.144	0.144	0.000	0.000	0.000	0.000
25	A	59	ILE	0	0.059	0.037	24.312	0.044	0.044	0.000	0.000	0.000	0.000
26	A	60	LYS	1	0.929	0.962	24.632	12.538	12.538	0.000	0.000	0.000	0.000
27	A	61	PRO	0	-0.007	-0.004	20.238	-0.399	-0.399	0.000	0.000	0.000	0.000
28	A	62	SER	0	0.063	0.021	17.652	0.789	0.789	0.000	0.000	0.000	0.000
29	A	63	LEU	0	0.050	0.010	19.174	-0.519	-0.519	0.000	0.000	0.000	0.000
30	A	64	GLY	0	0.049	0.039	16.372	0.137	0.137	0.000	0.000	0.000	0.000
31	A	65	LEU	0	-0.007	-0.009	13.647	-0.540	-0.540	0.000	0.000	0.000	0.000
32	A	66	ILE	0	-0.024	-0.015	16.713	0.251	0.251	0.000	0.000	0.000	0.000
33	A	67	ASN	0	-0.014	-0.001	18.346	-0.301	-0.301	0.000	0.000	0.000	0.000
34	A	68	ARG	1	0.936	0.958	9.434	28.307	28.307	0.000	0.000	0.000	0.000
35	A	69	TRP	0	-0.023	-0.013	16.791	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	70	GLY	0	0.035	0.018	19.027	0.237	0.237	0.000	0.000	0.000	0.000
37	A	71	SER	0	-0.005	0.002	16.686	0.196	0.196	0.000	0.000	0.000	0.000
38	A	72	VAL	0	-0.053	-0.024	16.394	-0.915	-0.915	0.000	0.000	0.000	0.000
39	A	73	GLY	0	0.053	0.026	18.069	1.000	1.000	0.000	0.000	0.000	0.000
40	A	74	LYS	1	0.997	0.980	20.069	12.209	12.209	0.000	0.000	0.000	0.000
41	A	75	LYS	1	0.929	0.967	22.734	13.244	13.244	0.000	0.000	0.000	0.000
42	A	76	GLU	-1	-0.696	-0.825	16.284	-17.811	-17.811	0.000	0.000	0.000	0.000
43	A	77	ALA	0	0.009	0.007	19.726	-0.169	-0.169	0.000	0.000	0.000	0.000
44	A	78	MET	0	0.022	0.009	20.874	0.166	0.166	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.883	-0.918	20.272	-13.960	-13.960	0.000	0.000	0.000	0.000
46	A	80	ILE	0	-0.022	-0.004	16.043	0.023	0.023	0.000	0.000	0.000	0.000
47	A	81	ILE	0	0.036	0.011	19.327	0.193	0.193	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.899	0.951	22.479	12.602	12.602	0.000	0.000	0.000	0.000
49	A	83	LYS	1	0.894	0.932	17.481	16.824	16.824	0.000	0.000	0.000	0.000
50	A	84	PHE	0	0.028	0.020	18.198	0.011	0.011	0.000	0.000	0.000	0.000
51	A	85	LYS	1	0.983	0.991	21.069	11.642	11.642	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.915	0.956	23.663	12.235	12.235	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.917	-0.939	19.565	-14.660	-14.660	0.000	0.000	0.000	0.000
54	A	88	LEU	0	0.046	0.005	22.232	0.388	0.388	0.000	0.000	0.000	0.000
55	A	89	ALA	0	-0.001	0.006	24.292	0.419	0.419	0.000	0.000	0.000	0.000
56	A	90	ALA	0	-0.020	-0.008	23.987	0.435	0.435	0.000	0.000	0.000	0.000
57	A	91	MET	0	0.024	0.013	20.730	0.442	0.442	0.000	0.000	0.000	0.000
58	A	92	LEU	0	0.048	0.024	24.798	0.314	0.314	0.000	0.000	0.000	0.000
59	A	93	ARG	1	0.941	0.973	28.374	10.044	10.044	0.000	0.000	0.000	0.000
60	A	94	ILE	0	0.026	0.005	24.298	0.333	0.333	0.000	0.000	0.000	0.000
61	A	95	ILE	0	0.013	0.004	25.555	0.218	0.218	0.000	0.000	0.000	0.000
62	A	96	ASN	0	-0.050	-0.041	28.826	0.521	0.521	0.000	0.000	0.000	0.000
63	A	97	ALA	0	0.008	0.010	30.301	0.317	0.317	0.000	0.000	0.000	0.000
64	A	98	ARG	1	0.857	0.936	26.496	10.467	10.467	0.000	0.000	0.000	0.000
65	A	99	LYS	1	0.997	0.994	30.672	8.750	8.750	0.000	0.000	0.000	0.000
66	A	100	GLU	-1	-0.786	-0.833	33.735	-7.887	-7.887	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.937	0.965	35.589	8.557	8.557	0.000	0.000	0.000	0.000
68	A	102	LYS	1	0.835	0.912	37.856	7.395	7.395	0.000	0.000	0.000	0.000
69	A	103	ARG	1	0.879	0.912	36.290	8.293	8.293	0.000	0.000	0.000	0.000
70	A	104	ARG	0	0.059	0.037	37.322	0.787	0.787	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)