FMO DATABASE

FMODB ID: RYLQ8

Calculation Name: 2C1T-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2C1T

Chain ID: C

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-101965.399487
FMO2-HF: Nuclear repulsion	87270.443203
FMO2-HF: Total energy	-14694.956284
FMO2-MP2: Total energy	-14736.309752

3D Structure

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(C:2:ALA)

Summations of interaction energy for fragment #1(C:2: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.
-0.8	0.938	0.008	-0.92	-0.826	0

Interaction energy analysis for fragmet #1(C:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.179 / q_NPA : 0.027

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].
4	C	3	LYS	1	0.903	1.057	4.446	-0.213	0.088	0.000	-0.105	-0.196
5	C	4	ARG	0	0.028	-0.109	3.453	-0.850	0.587	0.008	-0.815	-0.630
6	C	4	ARG	1	0.806	0.990	5.580	0.125	0.125	0.000	0.000	0.000
7	C	5	VAL	0	0.082	-0.092	6.279	-0.045	-0.045	0.000	0.000	0.000
8	C	5	VAL	0	-0.064	0.113	8.260	0.028	0.028	0.000	0.000	0.000
9	C	6	ALA	0	0.084	-0.106	9.439	-0.092	-0.092	0.000	0.000	0.000
10	C	6	ALA	0	-0.062	0.118	13.745	-0.005	-0.005	0.000	0.000	0.000
11	C	7	ASP	0	0.051	-0.082	12.593	0.072	0.072	0.000	0.000	0.000
12	C	7	ASP	-1	-0.872	-0.801	12.569	-0.004	-0.004	0.000	0.000	0.000
13	C	8	ALA	0	0.080	-0.114	13.799	0.024	0.024	0.000	0.000	0.000
14	C	8	ALA	0	-0.043	0.114	17.984	-0.005	-0.005	0.000	0.000	0.000
15	C	9	GLN	0	0.025	-0.106	16.774	-0.016	-0.016	0.000	0.000	0.000
16	C	9	GLN	0	-0.095	0.094	17.912	0.002	0.002	0.000	0.000	0.000
17	C	10	ILE	0	0.078	-0.096	18.399	-0.001	-0.001	0.000	0.000	0.000
18	C	10	ILE	0	-0.079	0.104	19.266	-0.002	-0.002	0.000	0.000	0.000
19	C	11	GLN	0	0.075	-0.140	21.114	0.011	0.011	0.000	0.000	0.000
20	C	11	GLN	0	-0.088	0.114	23.173	0.009	0.009	0.000	0.000	0.000
21	C	12	ARG	0	0.165	-0.047	24.490	-0.010	-0.010	0.000	0.000	0.000
22	C	12	ARG	1	0.742	0.993	27.771	-0.059	-0.059	0.000	0.000	0.000
23	C	13	GLU	0	0.013	-0.129	27.748	-0.009	-0.009	0.000	0.000	0.000
24	C	13	GLU	-1	-0.862	-0.798	28.302	0.071	0.071	0.000	0.000	0.000
25	C	14	THR	0	-0.009	-0.067	27.430	-0.005	-0.005	0.000	0.000	0.000
26	C	14	THR	0	-0.035	0.040	25.953	0.001	0.001	0.000	0.000	0.000
27	C	15	TYR	0	0.107	-0.054	25.187	-0.002	-0.002	0.000	0.000	0.000
28	C	15	TYR	0	-0.099	0.071	22.097	-0.001	-0.001	0.000	0.000	0.000
29	C	16	ASP	0	0.053	-0.106	26.050	0.001	0.001	0.000	0.000	0.000
30	C	16	ASP	-1	-0.832	-0.742	28.439	-0.007	-0.007	0.000	0.000	0.000
31	C	17	SER	0	-0.064	-0.106	25.983	0.000	0.000	0.000	0.000	0.000
32	C	17	SER	0	-0.048	0.063	25.689	0.001	0.001	0.000	0.000	0.000
33	C	18	ASN	0	-0.088	-0.158	27.054	-0.009	-0.009	0.000	0.000	0.000
34	C	18	ASN	0	-0.025	-0.027	30.631	-0.005	-0.005	0.000	0.000	0.000
35	C	28	THR	0	0.030	0.016	22.212	0.006	0.006	0.000	0.000	0.000
36	C	28	THR	0	-0.004	0.070	20.469	0.000	0.000	0.000	0.000	0.000
37	C	29	LYS	0	0.069	-0.081	23.261	-0.007	-0.007	0.000	0.000	0.000
38	C	29	LYS	1	0.900	1.069	24.809	-0.015	-0.015	0.000	0.000	0.000
39	C	30	VAL	0	0.104	-0.087	24.096	-0.003	-0.003	0.000	0.000	0.000
40	C	30	VAL	0	-0.056	0.123	26.901	0.000	0.000	0.000	0.000	0.000
41	C	31	ALA	0	0.096	-0.091	26.510	0.008	0.008	0.000	0.000	0.000
42	C	31	ALA	0	-0.088	0.082	25.672	-0.001	-0.001	0.000	0.000	0.000
43	C	32	SER	0	0.050	-0.084	27.067	-0.004	-0.004	0.000	0.000	0.000
44	C	32	SER	0	-0.026	0.073	29.434	0.000	0.000	0.000	0.000	0.000
45	C	33	SER	0	0.052	-0.046	30.250	0.002	0.002	0.000	0.000	0.000
46	C	33	SER	0	0.002	0.080	33.867	-0.001	-0.001	0.000	0.000	0.000
47	C	34	ALA	0	0.126	-0.094	32.611	-0.004	-0.004	0.000	0.000	0.000
48	C	34	ALA	0	-0.056	0.119	32.164	0.001	0.001	0.000	0.000	0.000
49	C	35	VAL	0	0.021	-0.095	28.160	0.001	0.001	0.000	0.000	0.000
50	C	35	VAL	0	-0.105	0.086	26.405	0.001	0.001	0.000	0.000	0.000
51	C	36	MET	0	0.046	-0.147	27.951	-0.004	-0.004	0.000	0.000	0.000
52	C	36	MET	0	-0.086	0.107	27.442	-0.001	-0.001	0.000	0.000	0.000
53	C	37	ASN	0	0.130	-0.021	30.300	-0.005	-0.005	0.000	0.000	0.000
54	C	37	ASN	0	-0.045	0.078	34.040	0.001	0.001	0.000	0.000	0.000
55	C	38	ARG	0	0.103	-0.061	31.822	-0.003	-0.003	0.000	0.000	0.000
56	C	38	ARG	1	0.864	1.077	27.641	-0.005	-0.005	0.000	0.000	0.000
57	C	39	ARG	0	0.060	-0.145	28.068	0.004	0.004	0.000	0.000	0.000
58	C	39	ARG	1	0.822	1.045	22.639	0.024	0.024	0.000	0.000	0.000
59	C	40	LYS	0	0.141	-0.054	28.208	0.000	0.000	0.000	0.000	0.000
60	C	40	LYS	1	0.878	1.090	27.925	0.054	0.054	0.000	0.000	0.000
61	C	41	ILE	0	0.070	-0.115	27.588	-0.007	-0.007	0.000	0.000	0.000
62	C	41	ILE	0	-0.063	0.109	28.483	0.000	0.000	0.000	0.000	0.000
63	C	42	ALA	0	0.059	-0.132	27.820	0.006	0.006	0.000	0.000	0.000
64	C	42	ALA	0	-0.049	0.133	26.963	-0.002	-0.002	0.000	0.000	0.000
65	C	43	MET	0	0.065	-0.120	28.983	-0.004	-0.004	0.000	0.000	0.000
66	C	43	MET	0	-0.082	0.122	32.350	-0.001	-0.001	0.000	0.000	0.000
67	C	44	PRO	0	0.034	-0.094	28.390	0.001	0.001	0.000	0.000	0.000
68	C	45	LYS	0	0.026	0.019	30.234	-0.004	-0.004	0.000	0.000	0.000
69	C	45	LYS	1	0.902	1.079	33.102	0.076	0.076	0.000	0.000	0.000
70	C	46	ARG	0	-0.042	-0.138	32.470	0.006	0.006	0.000	0.000	0.000
71	C	46	ARG	1	1.051	1.026	32.179	0.075	0.075	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ALA)