FMO DATABASE

FMODB ID: Y15V2

Calculation Name: 6FIP-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FIP

Chain ID: A

ChEMBL ID:

UniProt ID: Q51368

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-725848.70957
FMO2-HF: Nuclear repulsion	685007.429877
FMO2-HF: Total energy	-40841.279692
FMO2-MP2: Total energy	-40957.830538

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:244:SER)

Summations of interaction energy for fragment #1(A:244:SER)

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.
98.078	99.943	2.387	-1.645	-2.607	-0.009

Interaction energy analysis for fragmet #1(A:244:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.922

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	246	MET	0	-0.060	-0.024	2.473	4.170	6.029	2.388	-1.638	-2.609	-0.009
4	A	247	GLY	0	0.037	0.024	4.796	-0.954	-0.948	-0.001	-0.007	0.002	0.000
5	A	248	SER	0	-0.079	-0.079	6.474	-1.832	-1.832	0.000	0.000	0.000	0.000
6	A	249	LEU	0	0.016	-0.006	9.077	1.659	1.659	0.000	0.000	0.000	0.000
7	A	250	ASN	0	-0.036	-0.021	10.782	3.257	3.257	0.000	0.000	0.000	0.000
8	A	251	ASP	-1	-0.807	-0.859	9.703	-31.811	-31.811	0.000	0.000	0.000	0.000
9	A	252	SER	0	0.009	-0.014	12.369	1.386	1.386	0.000	0.000	0.000	0.000
10	A	253	ASP	-1	-0.826	-0.897	14.705	-18.323	-18.323	0.000	0.000	0.000	0.000
11	A	254	ILE	0	-0.069	-0.018	14.146	0.987	0.987	0.000	0.000	0.000	0.000
12	A	255	LYS	1	0.969	0.989	17.846	13.887	13.887	0.000	0.000	0.000	0.000
13	A	256	PRO	0	-0.019	0.000	19.112	0.086	0.086	0.000	0.000	0.000	0.000
14	A	257	LEU	0	0.018	0.014	20.819	0.536	0.536	0.000	0.000	0.000	0.000
15	A	258	ARG	1	0.913	0.941	23.093	11.773	11.773	0.000	0.000	0.000	0.000
16	A	259	MET	0	0.014	0.006	17.359	-0.588	-0.588	0.000	0.000	0.000	0.000
17	A	260	ASP	-1	-0.886	-0.935	22.374	-11.237	-11.237	0.000	0.000	0.000	0.000
18	A	261	PRO	0	0.040	0.023	23.033	-0.400	-0.400	0.000	0.000	0.000	0.000
19	A	262	PRO	0	-0.024	-0.007	21.498	0.373	0.373	0.000	0.000	0.000	0.000
20	A	263	VAL	0	0.031	0.018	24.500	0.134	0.134	0.000	0.000	0.000	0.000
21	A	264	TYR	0	-0.001	-0.036	27.039	-0.385	-0.385	0.000	0.000	0.000	0.000
22	A	265	PRO	0	-0.008	0.008	27.573	0.418	0.418	0.000	0.000	0.000	0.000
23	A	266	ARG	1	0.973	0.966	30.501	8.355	8.355	0.000	0.000	0.000	0.000
24	A	267	MET	0	0.042	0.013	32.925	0.121	0.121	0.000	0.000	0.000	0.000
25	A	268	ALA	0	0.015	0.010	29.892	0.115	0.115	0.000	0.000	0.000	0.000
26	A	269	GLN	0	0.026	0.026	31.963	0.302	0.302	0.000	0.000	0.000	0.000
27	A	270	ALA	0	-0.043	-0.025	33.273	0.126	0.126	0.000	0.000	0.000	0.000
28	A	271	ARG	1	0.956	0.988	34.499	8.852	8.852	0.000	0.000	0.000	0.000
29	A	272	GLY	0	0.024	0.022	34.103	0.107	0.107	0.000	0.000	0.000	0.000
30	A	273	ILE	0	-0.053	-0.030	28.302	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	274	GLU	-1	-0.838	-0.905	26.523	-10.902	-10.902	0.000	0.000	0.000	0.000
32	A	275	GLY	0	0.014	-0.019	23.748	0.128	0.128	0.000	0.000	0.000	0.000
33	A	276	ARG	1	0.799	0.887	16.818	15.857	15.857	0.000	0.000	0.000	0.000
34	A	277	VAL	0	0.010	0.009	16.963	0.313	0.313	0.000	0.000	0.000	0.000
35	A	278	LYS	1	0.941	0.980	8.636	27.096	27.096	0.000	0.000	0.000	0.000
36	A	279	VAL	0	-0.007	-0.002	12.755	0.589	0.589	0.000	0.000	0.000	0.000
37	A	280	LEU	0	0.039	0.012	8.117	-2.366	-2.366	0.000	0.000	0.000	0.000
38	A	281	PHE	0	0.021	-0.003	10.647	1.975	1.975	0.000	0.000	0.000	0.000
39	A	282	THR	0	0.044	0.032	11.006	-2.947	-2.947	0.000	0.000	0.000	0.000
40	A	283	ILE	0	0.016	0.007	11.549	1.595	1.595	0.000	0.000	0.000	0.000
41	A	284	THR	0	0.008	-0.008	14.142	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	285	SER	0	0.027	-0.006	17.136	-0.326	-0.326	0.000	0.000	0.000	0.000
43	A	286	ASP	-1	-0.831	-0.894	19.210	-12.243	-12.243	0.000	0.000	0.000	0.000
44	A	287	GLY	0	0.024	0.009	18.766	0.528	0.528	0.000	0.000	0.000	0.000
45	A	288	ARG	1	0.830	0.919	19.483	13.771	13.771	0.000	0.000	0.000	0.000
46	A	289	ILE	0	-0.024	-0.013	15.007	-1.089	-1.089	0.000	0.000	0.000	0.000
47	A	290	ASP	-1	-0.815	-0.912	16.320	-13.979	-13.979	0.000	0.000	0.000	0.000
48	A	291	ASP	-1	-0.890	-0.947	15.245	-18.710	-18.710	0.000	0.000	0.000	0.000
49	A	292	ILE	0	-0.057	-0.020	15.361	-0.960	-0.960	0.000	0.000	0.000	0.000
50	A	293	GLN	0	-0.033	-0.019	13.461	1.009	1.009	0.000	0.000	0.000	0.000
51	A	294	VAL	0	-0.012	-0.010	14.164	-1.243	-1.243	0.000	0.000	0.000	0.000
52	A	295	LEU	0	-0.020	-0.014	9.009	-0.520	-0.520	0.000	0.000	0.000	0.000
53	A	296	GLU	-1	-0.821	-0.892	13.260	-17.233	-17.233	0.000	0.000	0.000	0.000
54	A	297	SER	0	-0.041	-0.023	15.763	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	298	VAL	0	0.009	0.036	19.090	0.501	0.501	0.000	0.000	0.000	0.000
56	A	299	PRO	0	0.031	0.003	21.772	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	300	SER	0	0.039	0.003	24.217	0.204	0.204	0.000	0.000	0.000	0.000
58	A	301	ARG	1	0.989	0.987	22.859	11.315	11.315	0.000	0.000	0.000	0.000
59	A	302	MET	0	-0.031	-0.006	23.901	0.031	0.031	0.000	0.000	0.000	0.000
60	A	303	PHE	0	0.019	0.012	22.612	0.156	0.156	0.000	0.000	0.000	0.000
61	A	304	ASP	-1	-0.865	-0.943	20.308	-14.256	-14.256	0.000	0.000	0.000	0.000
62	A	305	ARG	1	0.839	0.912	21.575	10.368	10.368	0.000	0.000	0.000	0.000
63	A	306	GLU	-1	-0.804	-0.889	24.531	-10.779	-10.779	0.000	0.000	0.000	0.000
64	A	307	VAL	0	-0.020	-0.011	17.982	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	308	ARG	1	0.905	0.941	19.604	13.993	13.993	0.000	0.000	0.000	0.000
66	A	309	GLN	0	-0.013	-0.003	21.037	0.311	0.311	0.000	0.000	0.000	0.000
67	A	310	ALA	0	-0.020	0.001	22.423	0.283	0.283	0.000	0.000	0.000	0.000
68	A	311	MET	0	0.004	-0.001	14.689	0.005	0.005	0.000	0.000	0.000	0.000
69	A	312	ALA	0	0.009	0.013	20.177	-0.282	-0.282	0.000	0.000	0.000	0.000
70	A	313	LYS	1	0.853	0.932	22.172	11.529	11.529	0.000	0.000	0.000	0.000
71	A	314	TRP	0	-0.097	-0.053	16.550	-0.314	-0.314	0.000	0.000	0.000	0.000
72	A	315	ARG	1	0.850	0.924	21.418	12.848	12.848	0.000	0.000	0.000	0.000
73	A	316	PHE	0	0.014	0.007	16.561	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	317	GLU	-1	-0.860	-0.937	20.486	-12.246	-12.246	0.000	0.000	0.000	0.000
75	A	318	PRO	0	0.007	-0.003	20.156	-0.890	-0.890	0.000	0.000	0.000	0.000
76	A	319	ARG	1	0.804	0.891	16.958	17.973	17.973	0.000	0.000	0.000	0.000
77	A	320	VAL	0	0.000	-0.004	21.253	0.560	0.560	0.000	0.000	0.000	0.000
78	A	321	SER	0	0.040	0.009	23.900	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	322	GLY	0	0.016	0.020	26.900	0.294	0.294	0.000	0.000	0.000	0.000
80	A	323	GLY	0	-0.022	-0.005	23.389	0.018	0.018	0.000	0.000	0.000	0.000
81	A	324	LYS	1	0.935	0.953	21.919	12.885	12.885	0.000	0.000	0.000	0.000
82	A	325	ILE	0	0.012	0.030	16.763	-0.605	-0.605	0.000	0.000	0.000	0.000
83	A	326	VAL	0	-0.004	0.001	13.635	0.585	0.585	0.000	0.000	0.000	0.000
84	A	327	ALA	0	-0.003	0.004	14.661	-0.727	-0.727	0.000	0.000	0.000	0.000
85	A	328	ARG	1	0.901	0.939	7.152	35.731	35.731	0.000	0.000	0.000	0.000
86	A	329	GLN	0	0.062	0.042	7.403	0.397	0.397	0.000	0.000	0.000	0.000
87	A	330	ALA	0	0.013	0.015	7.042	-4.032	-4.032	0.000	0.000	0.000	0.000
88	A	331	THR	0	-0.011	-0.012	6.738	1.611	1.611	0.000	0.000	0.000	0.000
89	A	332	LYS	1	0.936	0.984	9.037	19.252	19.252	0.000	0.000	0.000	0.000
90	A	333	MET	0	-0.034	-0.012	12.131	-0.420	-0.420	0.000	0.000	0.000	0.000
91	A	334	PHE	0	-0.028	-0.018	14.055	0.345	0.345	0.000	0.000	0.000	0.000
92	A	335	PHE	0	0.021	-0.013	16.348	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	336	PHE	0	-0.018	0.002	20.654	0.103	0.103	0.000	0.000	0.000	0.000
94	A	337	LYS	1	1.013	0.996	23.963	12.549	12.549	0.000	0.000	0.000	0.000
95	A	338	ILE	0	0.010	0.013	27.058	0.056	0.056	0.000	0.000	0.000	0.000
96	A	339	GLU	-1	-0.941	-0.953	30.792	-9.895	-9.895	0.000	0.000	0.000	0.000
97	A	340	LYS	1	0.898	0.927	32.796	8.402	8.402	0.000	0.000	0.000	0.000
98	A	341	ARG	1	0.922	0.970	33.730	8.455	8.455	0.000	0.000	0.000	0.000
99	A	342	ARG	0	0.075	0.052	30.874	0.899	0.899	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:244:SER)