FMO DATABASE

FMODB ID: 6ZL2Z

Calculation Name: 5F5U-E-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5F5U

Chain ID: E

ChEMBL ID:

UniProt ID: G0S6R0

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	75
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-156985.949569
FMO2-HF: Nuclear repulsion	140656.252731
FMO2-HF: Total energy	-16329.696838
FMO2-MP2: Total energy	-16378.347294

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(E:221:VAL)

Summations of interaction energy for fragment #1(E:221:VAL)

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.
5.397	8.151	0.14	-1.11	-1.786	0.002

Interaction energy analysis for fragmet #1(E:221:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.204 / q_NPA : 0.061

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].
4	E	222	ASP	-1	-0.882	-0.809	4.169	7.842	8.404	0.004	-0.134	-0.432	0.000
5	E	223	PRO	0	0.065	-0.079	3.015	-3.209	-1.560	0.133	-0.844	-0.938	0.002
6	E	224	GLU	0	0.084	-0.052	3.777	-0.321	-0.180	0.000	-0.034	-0.108	0.000
7	E	224	GLU	-1	-0.986	-0.820	3.611	-2.058	-1.761	0.006	-0.044	-0.259	0.000
8	E	225	ALA	0	0.085	-0.101	4.417	0.321	0.404	-0.002	-0.045	-0.037	0.000
9	E	225	ALA	0	-0.062	0.118	4.827	-0.097	-0.075	-0.001	-0.009	-0.012	0.000
10	E	226	GLU	0	0.040	-0.174	6.181	0.177	0.177	0.000	0.000	0.000	0.000
11	E	226	GLU	-1	-0.974	-0.802	7.780	0.682	0.682	0.000	0.000	0.000	0.000
12	E	227	TYR	0	0.063	-0.098	8.156	0.082	0.082	0.000	0.000	0.000	0.000
13	E	227	TYR	0	-0.058	0.107	8.407	0.018	0.018	0.000	0.000	0.000	0.000
14	E	228	ALA	0	0.069	-0.136	8.938	0.253	0.253	0.000	0.000	0.000	0.000
15	E	228	ALA	0	-0.056	0.128	8.923	-0.077	-0.077	0.000	0.000	0.000	0.000
16	E	229	ALA	0	0.089	-0.100	10.268	0.099	0.099	0.000	0.000	0.000	0.000
17	E	229	ALA	0	-0.091	0.104	10.977	0.025	0.025	0.000	0.000	0.000	0.000
18	E	230	TRP	0	0.048	-0.124	12.248	0.068	0.068	0.000	0.000	0.000	0.000
19	E	230	TRP	0	-0.052	0.100	13.423	0.014	0.014	0.000	0.000	0.000	0.000
20	E	231	LYS	0	0.098	-0.105	13.640	0.076	0.076	0.000	0.000	0.000	0.000
21	E	231	LYS	1	0.823	1.072	12.339	0.541	0.541	0.000	0.000	0.000	0.000
22	E	232	LEU	0	0.102	-0.087	14.565	0.064	0.064	0.000	0.000	0.000	0.000
23	E	232	LEU	0	-0.121	0.099	14.663	-0.006	-0.006	0.000	0.000	0.000	0.000
24	E	233	ARG	0	0.047	-0.101	16.284	0.028	0.028	0.000	0.000	0.000	0.000
25	E	233	ARG	1	0.846	1.049	13.353	0.241	0.241	0.000	0.000	0.000	0.000
26	E	234	GLU	0	0.089	-0.109	18.194	0.027	0.027	0.000	0.000	0.000	0.000
27	E	234	GLU	-1	-0.850	-0.763	18.970	-0.123	-0.123	0.000	0.000	0.000	0.000
28	E	235	LEU	0	0.086	-0.104	19.206	0.042	0.042	0.000	0.000	0.000	0.000
29	E	235	LEU	0	-0.083	0.115	18.754	-0.009	-0.009	0.000	0.000	0.000	0.000
30	E	236	ARG	0	0.080	-0.087	20.424	0.018	0.018	0.000	0.000	0.000	0.000
31	E	236	ARG	1	0.853	1.047	18.210	0.391	0.391	0.000	0.000	0.000	0.000
32	E	237	ARG	0	0.061	-0.081	22.297	0.011	0.011	0.000	0.000	0.000	0.000
33	E	237	ARG	1	0.754	0.977	19.422	0.130	0.130	0.000	0.000	0.000	0.000
34	E	238	LEU	0	0.092	-0.099	24.038	0.020	0.020	0.000	0.000	0.000	0.000
35	E	238	LEU	0	-0.063	0.118	23.179	-0.003	-0.003	0.000	0.000	0.000	0.000
36	E	239	ARG	0	0.095	-0.080	24.813	0.017	0.017	0.000	0.000	0.000	0.000
37	E	239	ARG	1	0.742	0.994	24.553	0.193	0.193	0.000	0.000	0.000	0.000
38	E	240	ARG	0	0.140	-0.061	26.372	0.006	0.006	0.000	0.000	0.000	0.000
39	E	240	ARG	1	0.818	1.042	26.824	0.111	0.111	0.000	0.000	0.000	0.000
40	E	241	GLU	0	0.080	-0.111	28.398	0.008	0.008	0.000	0.000	0.000	0.000
41	E	241	GLU	-1	-1.038	-0.855	29.485	-0.088	-0.088	0.000	0.000	0.000	0.000
42	E	242	ARG	0	0.094	-0.122	29.707	0.013	0.013	0.000	0.000	0.000	0.000
43	E	242	ARG	1	0.751	1.008	29.771	0.119	0.119	0.000	0.000	0.000	0.000
44	E	243	ASP	0	0.150	-0.070	30.436	0.010	0.010	0.000	0.000	0.000	0.000
45	E	243	ASP	-1	-0.937	-0.819	29.706	-0.181	-0.181	0.000	0.000	0.000	0.000
46	E	244	ALA	0	0.119	-0.069	32.078	0.004	0.004	0.000	0.000	0.000	0.000
47	E	244	ALA	0	-0.126	0.069	33.199	0.002	0.002	0.000	0.000	0.000	0.000
48	E	245	ILE	0	-0.012	-0.123	34.313	0.007	0.007	0.000	0.000	0.000	0.000
49	E	245	ILE	0	-0.069	0.080	34.004	0.001	0.001	0.000	0.000	0.000	0.000
50	E	246	GLU	0	0.150	-0.082	35.219	0.009	0.009	0.000	0.000	0.000	0.000
51	E	246	GLU	-1	-0.908	-0.782	33.947	-0.139	-0.139	0.000	0.000	0.000	0.000
52	E	247	ALA	0	0.081	-0.091	36.155	0.003	0.003	0.000	0.000	0.000	0.000
53	E	247	ALA	0	-0.102	0.091	36.128	-0.001	-0.001	0.000	0.000	0.000	0.000
54	E	248	ARG	0	0.119	-0.081	37.825	0.003	0.003	0.000	0.000	0.000	0.000
55	E	248	ARG	1	0.841	1.046	36.440	0.075	0.075	0.000	0.000	0.000	0.000
56	E	249	GLU	0	0.034	-0.130	39.981	0.006	0.006	0.000	0.000	0.000	0.000
57	E	249	GLU	-1	-1.002	-0.847	39.071	-0.088	-0.088	0.000	0.000	0.000	0.000
58	E	250	ARG	0	0.150	-0.056	40.549	0.005	0.005	0.000	0.000	0.000	0.000
59	E	250	ARG	1	0.741	0.993	37.855	0.096	0.096	0.000	0.000	0.000	0.000
60	E	251	GLU	0	-0.024	-0.144	41.997	0.001	0.001	0.000	0.000	0.000	0.000
61	E	251	GLU	-1	-0.927	-0.816	40.693	-0.083	-0.083	0.000	0.000	0.000	0.000
62	E	252	LEU	0	0.123	-0.100	43.825	0.002	0.002	0.000	0.000	0.000	0.000
63	E	252	LEU	0	-0.088	0.121	45.443	0.000	0.000	0.000	0.000	0.000	0.000
64	E	253	ALA	0	0.162	-0.074	45.286	0.004	0.004	0.000	0.000	0.000	0.000
65	E	253	ALA	0	-0.110	0.097	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
66	E	254	GLU	0	0.055	-0.106	45.914	0.002	0.002	0.000	0.000	0.000	0.000
67	E	254	GLU	-1	-0.871	-0.767	45.383	-0.070	-0.070	0.000	0.000	0.000	0.000
68	E	255	LEU	0	0.025	-0.121	47.368	0.001	0.001	0.000	0.000	0.000	0.000
69	E	255	LEU	0	-0.093	0.084	47.365	0.001	0.001	0.000	0.000	0.000	0.000
70	E	256	GLU	0	0.054	-0.138	49.727	0.003	0.003	0.000	0.000	0.000	0.000
71	E	256	GLU	-1	-0.997	-0.843	49.914	-0.056	-0.056	0.000	0.000	0.000	0.000
72	E	257	ARG	0	0.096	-0.082	50.435	0.002	0.002	0.000	0.000	0.000	0.000
73	E	257	ARG	1	0.686	0.978	48.999	0.068	0.068	0.000	0.000	0.000	0.000
74	E	258	ARG	0	-0.091	-0.120	51.880	0.002	0.002	0.000	0.000	0.000	0.000
75	E	258	ARG	1	0.848	0.910	48.736	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:221:VAL)