FMO DATABASE

FMODB ID: 19ZVZ

Calculation Name: 5MLC-3-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5MLC

Chain ID: 3

ChEMBL ID:

UniProt ID: P27684

Base Structure: ElectronMicroscopy

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	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-326506.710372
FMO2-HF: Nuclear repulsion	301483.079875
FMO2-HF: Total energy	-25023.630497
FMO2-MP2: Total energy	-25094.601028

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
6.484	9.799	0.241	-1.476	-2.082	0

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.018

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	8	ARG	1	0.927	0.965	3.874	6.509	8.145	-0.019	-0.732	-0.886	0.000
4	A	9	VAL	0	-0.017	-0.011	2.885	-4.763	-4.304	0.244	-0.272	-0.431	-0.002
5	A	10	LYS	1	0.962	0.982	5.322	6.296	6.370	-0.001	-0.003	-0.071	0.000
34	A	39	ARG	1	0.892	0.938	3.186	-3.420	-2.274	0.017	-0.469	-0.694	0.002
6	A	11	VAL	0	-0.016	-0.005	8.001	-0.195	-0.195	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.027	0.011	10.391	0.057	0.057	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.022	0.026	13.889	0.216	0.216	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.784	-0.867	16.919	-0.437	-0.437	0.000	0.000	0.000	0.000
10	A	15	CYS	0	-0.084	-0.056	19.869	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	16	THR	0	-0.001	0.000	23.418	0.050	0.050	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.021	0.019	25.696	0.044	0.044	0.000	0.000	0.000	0.000
13	A	18	CYS	0	0.002	-0.002	27.239	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	19	VAL	0	0.071	0.046	25.554	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.879	0.919	21.468	0.275	0.275	0.000	0.000	0.000	0.000
16	A	21	LYS	1	0.995	1.008	28.203	0.192	0.192	0.000	0.000	0.000	0.000
17	A	22	SER	0	0.022	-0.002	31.572	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.054	0.024	33.820	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.008	-0.001	37.661	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	25	LYS	1	1.043	1.018	38.835	0.222	0.222	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.067	0.046	37.147	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.028	-0.007	32.981	0.006	0.006	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.846	0.901	31.490	0.193	0.193	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.049	0.031	28.367	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.023	0.000	23.446	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	31	SER	0	0.023	0.010	24.294	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.852	0.897	17.073	0.772	0.772	0.000	0.000	0.000	0.000
28	A	33	TYR	0	-0.048	-0.016	18.320	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.006	0.006	12.274	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.002	-0.002	13.124	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	36	GLN	0	0.065	0.040	9.676	-0.693	-0.693	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.951	0.992	9.189	2.134	2.134	0.000	0.000	0.000	0.000
33	A	38	ASN	0	0.015	-0.006	7.827	-1.518	-1.518	0.000	0.000	0.000	0.000
35	A	40	HIS	0	0.053	0.023	7.754	1.109	1.109	0.000	0.000	0.000	0.000
36	A	41	ASN	0	-0.030	-0.009	9.840	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.006	-0.005	11.766	0.122	0.122	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.034	0.028	11.143	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.004	0.001	12.225	0.120	0.120	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.806	0.879	13.775	0.019	0.019	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.002	0.006	13.881	0.024	0.024	0.000	0.000	0.000	0.000
42	A	47	GLU	-1	-0.778	-0.894	16.675	-0.326	-0.326	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.014	0.014	18.005	0.035	0.035	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.924	0.963	21.265	0.441	0.441	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.942	0.963	20.064	0.928	0.928	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.100	0.057	25.062	0.041	0.041	0.000	0.000	0.000	0.000
47	A	52	CYS	0	-0.077	-0.043	26.002	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	53	PRO	0	0.024	0.016	27.184	0.037	0.037	0.000	0.000	0.000	0.000
49	A	54	TYR	0	0.065	0.020	26.924	0.032	0.032	0.000	0.000	0.000	0.000
50	A	55	CYS	0	-0.075	-0.044	29.922	0.026	0.026	0.000	0.000	0.000	0.000
51	A	56	TYR	0	0.031	0.027	32.104	0.019	0.019	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.963	0.995	31.972	0.291	0.291	0.000	0.000	0.000	0.000
53	A	58	HIS	0	0.047	0.011	27.547	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.003	-0.012	26.635	0.019	0.019	0.000	0.000	0.000	0.000
55	A	60	ILE	0	0.063	0.028	23.224	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	61	HIS	1	0.821	0.924	20.450	0.686	0.686	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.085	0.053	19.902	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.874	-0.957	13.022	-1.428	-1.428	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.054	-0.021	15.333	0.193	0.193	0.000	0.000	0.000	0.000
60	A	65	LYS	0	0.071	0.038	10.204	-0.946	-0.946	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)