FMO DATABASE

FMODB ID: 4YLZN

Calculation Name: 2CSF-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CSF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UPW6

Base Structure: SolutionNMR

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	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-724853.1532
FMO2-HF: Nuclear repulsion	685203.499434
FMO2-HF: Total energy	-39649.653767
FMO2-MP2: Total energy	-39764.992784

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:1:GLY)

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

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.
-6.794	-5.958	-0.006	-0.314	-0.515	-0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.928

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	3	SER	0	0.014	0.018	3.837	5.988	6.824	-0.006	-0.314	-0.515	-0.001
4	A	4	GLY	0	0.035	0.009	6.063	2.649	2.649	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.045	-0.011	9.545	-0.434	-0.434	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.042	0.007	11.214	0.540	0.540	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.013	0.011	13.100	0.099	0.099	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.012	0.010	15.276	0.459	0.459	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.011	0.001	18.326	0.454	0.454	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.932	0.963	21.435	12.941	12.941	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.011	0.004	24.209	0.116	0.116	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.880	-0.940	27.423	-10.299	-10.299	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.006	-0.009	29.968	0.254	0.254	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.026	-0.017	32.150	-0.138	-0.138	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.030	-0.002	32.524	0.285	0.285	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.005	-0.006	27.725	-0.316	-0.316	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.022	0.012	28.586	0.420	0.420	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.031	-0.011	27.694	-0.602	-0.602	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.034	0.011	25.748	0.104	0.104	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.066	0.013	26.890	-0.253	-0.253	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.028	0.020	22.097	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.011	0.011	22.547	-0.589	-0.589	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.037	-0.041	23.653	-0.290	-0.290	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.854	-0.932	20.247	-14.705	-14.705	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.975	-0.991	18.848	-16.869	-16.869	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.005	0.009	19.370	-0.545	-0.545	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.005	-0.006	20.591	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.075	-0.042	14.416	-1.970	-1.970	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.777	-0.880	16.141	-20.173	-20.173	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.032	0.006	17.611	0.100	0.100	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.932	0.976	12.343	23.164	23.164	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.873	0.929	8.670	29.012	29.012	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.101	0.048	14.406	-0.736	-0.736	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.824	0.938	14.060	21.295	21.295	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.060	0.052	18.678	0.916	0.916	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.005	-0.008	21.988	-0.106	-0.106	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.075	0.001	24.851	0.210	0.210	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.050	-0.031	26.546	0.220	0.220	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.034	0.041	24.372	0.259	0.259	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.083	0.028	21.463	0.190	0.190	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.014	-0.018	25.450	0.135	0.135	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.780	0.894	28.879	10.183	10.183	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.040	0.014	24.762	0.277	0.277	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.033	0.009	25.560	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.030	-0.040	27.507	0.218	0.218	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.028	0.004	31.035	0.267	0.267	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.894	0.965	32.228	9.202	9.202	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.044	0.009	32.587	-0.151	-0.151	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.037	0.003	29.672	0.041	0.041	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.020	-0.003	31.729	-0.195	-0.195	0.000	0.000	0.000	0.000
51	A	51	TRP	0	0.106	0.048	30.524	-0.171	-0.171	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.007	0.011	26.158	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	53	CYS	0	-0.011	-0.013	29.486	-0.291	-0.291	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.944	-0.984	30.513	-8.932	-8.932	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.006	0.008	29.623	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.039	-0.011	24.879	-0.211	-0.211	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.918	0.972	28.239	8.878	8.878	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.042	-0.035	30.943	0.113	0.113	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.805	0.907	25.111	12.631	12.631	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.841	-0.917	30.746	-8.983	-8.983	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.026	0.019	32.456	-0.643	-0.643	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.023	0.014	29.572	0.248	0.248	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.018	-0.024	32.886	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.017	-0.010	35.455	0.082	0.082	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.932	-0.953	37.352	-7.607	-7.607	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.017	-0.002	37.440	0.289	0.289	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.914	0.938	37.713	7.431	7.431	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.038	0.013	37.828	-0.169	-0.169	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.013	0.014	33.457	-0.186	-0.186	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.053	0.024	32.573	-0.395	-0.395	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.875	-0.937	33.321	-8.426	-8.426	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.053	-0.036	33.081	-0.154	-0.154	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.037	0.012	28.574	-0.365	-0.365	0.000	0.000	0.000	0.000
74	A	74	CYS	0	-0.020	0.001	28.684	-0.525	-0.525	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.030	-0.013	28.973	-0.257	-0.257	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.023	0.010	25.254	-0.366	-0.366	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.937	0.971	22.682	12.808	12.808	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.884	0.947	24.063	9.867	9.867	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.071	0.034	21.497	-0.341	-0.341	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	-0.010	19.882	-0.542	-0.542	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.062	-0.038	19.121	-1.186	-1.186	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.004	0.033	19.938	-0.176	-0.176	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.010	-0.009	16.102	-0.991	-0.991	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.052	-0.049	11.740	-0.607	-0.607	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.050	0.017	14.718	-0.345	-0.345	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.914	-0.950	16.317	-13.052	-13.052	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.765	0.889	14.866	19.467	19.467	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.822	-0.923	14.940	-19.586	-19.586	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.009	0.013	18.504	0.565	0.565	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.003	-0.008	21.364	0.635	0.635	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.055	-0.053	19.009	0.402	0.402	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.909	-0.947	20.581	-14.171	-14.171	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.976	-0.992	23.512	-11.123	-11.123	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.888	-0.911	26.439	-9.783	-9.783	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.098	-0.070	26.107	0.515	0.515	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.029	0.030	25.632	-0.289	-0.289	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.002	-0.006	24.980	0.365	0.365	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.030	-0.015	24.368	-0.229	-0.229	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.073	-0.041	19.390	-0.383	-0.383	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.003	0.007	18.195	-0.341	-0.341	0.000	0.000	0.000	0.000
101	A	101	GLY	-1	-0.949	-0.962	14.068	-21.645	-21.645	0.000	0.000	0.000	0.000

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