FMO DATABASE

FMODB ID: 4LY3N

Calculation Name: 1XTC-C-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1XTC

Chain ID: C

ChEMBL ID:

UniProt ID: P01555

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	OptHSide
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	88
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-175135.962639
FMO2-HF: Nuclear repulsion	156618.909954
FMO2-HF: Total energy	-18517.052685
FMO2-MP2: Total energy	-18570.94208

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:196:SER)

Summations of interaction energy for fragment #1(C:196: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.
-9.19	-5.097	0.475	-1.994	-2.574	0.015

Interaction energy analysis for fragmet #1(C:196:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.134 / q_NPA : 0.129

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].
4	C	197	ASN	0	-0.152	0.040	4.242	-0.563	-0.217	-0.001	-0.106	-0.238	0.000
5	C	198	THR	0	0.071	-0.046	3.381	0.731	2.306	0.011	-0.789	-0.798	0.003
6	C	198	THR	0	-0.062	0.039	3.137	-0.955	-0.685	0.028	-0.110	-0.187	0.000
7	C	199	CYS	0	0.138	-0.064	2.921	-4.685	-3.643	0.179	-0.409	-0.813	0.008
8	C	199	CYS	0	-0.083	0.119	3.437	-0.185	0.509	0.258	-0.517	-0.435	0.004
9	C	200	ASP	0	0.104	-0.095	4.460	-1.299	-1.133	0.000	-0.063	-0.103	0.000
10	C	200	ASP	-1	-0.964	-0.830	4.876	1.226	1.226	0.000	0.000	0.000	0.000
11	C	201	GLU	0	0.082	-0.170	6.229	-0.416	-0.416	0.000	0.000	0.000	0.000
12	C	201	GLU	-1	-0.814	-0.793	7.170	-0.607	-0.607	0.000	0.000	0.000	0.000
13	C	202	LYS	0	-0.065	-0.074	7.277	-0.369	-0.369	0.000	0.000	0.000	0.000
14	C	202	LYS	1	0.838	1.035	7.110	-0.406	-0.406	0.000	0.000	0.000	0.000
15	C	203	THR	0	0.059	-0.101	8.812	-0.309	-0.309	0.000	0.000	0.000	0.000
16	C	203	THR	0	-0.027	0.090	8.496	-0.019	-0.019	0.000	0.000	0.000	0.000
17	C	204	GLN	0	0.039	-0.086	10.814	-0.145	-0.145	0.000	0.000	0.000	0.000
18	C	204	GLN	0	-0.039	0.105	10.330	-0.137	-0.137	0.000	0.000	0.000	0.000
19	C	205	SER	0	0.029	-0.050	12.004	-0.122	-0.122	0.000	0.000	0.000	0.000
20	C	205	SER	0	-0.070	0.053	12.160	0.005	0.005	0.000	0.000	0.000	0.000
21	C	206	LEU	0	-0.015	-0.128	13.092	-0.150	-0.150	0.000	0.000	0.000	0.000
22	C	206	LEU	0	-0.080	0.099	11.903	-0.011	-0.011	0.000	0.000	0.000	0.000
23	C	207	GLY	0	0.051	-0.111	14.692	-0.071	-0.071	0.000	0.000	0.000	0.000
24	C	208	VAL	0	0.064	-0.012	16.534	-0.046	-0.046	0.000	0.000	0.000	0.000
25	C	208	VAL	0	-0.055	0.120	16.722	-0.003	-0.003	0.000	0.000	0.000	0.000
26	C	209	LYS	0	0.172	-0.049	17.754	-0.054	-0.054	0.000	0.000	0.000	0.000
27	C	209	LYS	1	0.845	1.065	17.691	-0.417	-0.417	0.000	0.000	0.000	0.000
28	C	210	PHE	0	0.060	-0.087	18.965	-0.047	-0.047	0.000	0.000	0.000	0.000
29	C	210	PHE	0	-0.133	0.059	19.468	0.007	0.007	0.000	0.000	0.000	0.000
30	C	211	LEU	0	0.097	-0.108	20.715	-0.028	-0.028	0.000	0.000	0.000	0.000
31	C	211	LEU	0	-0.089	0.105	21.467	0.000	0.000	0.000	0.000	0.000	0.000
32	C	212	ASP	0	0.052	-0.130	22.335	-0.025	-0.025	0.000	0.000	0.000	0.000
33	C	212	ASP	-1	-0.955	-0.812	22.284	0.195	0.195	0.000	0.000	0.000	0.000
34	C	213	GLU	0	0.119	-0.117	23.976	-0.031	-0.031	0.000	0.000	0.000	0.000
35	C	213	GLU	-1	-1.011	-0.870	23.124	0.240	0.240	0.000	0.000	0.000	0.000
36	C	214	TYR	0	0.076	-0.113	25.473	-0.023	-0.023	0.000	0.000	0.000	0.000
37	C	214	TYR	0	-0.041	0.118	25.941	0.004	0.004	0.000	0.000	0.000	0.000
38	C	215	GLN	0	0.065	-0.108	26.873	-0.012	-0.012	0.000	0.000	0.000	0.000
39	C	215	GLN	0	-0.078	0.104	25.072	-0.020	-0.020	0.000	0.000	0.000	0.000
40	C	216	SER	0	0.008	-0.104	28.510	-0.016	-0.016	0.000	0.000	0.000	0.000
41	C	216	SER	0	-0.059	0.088	28.224	-0.005	-0.005	0.000	0.000	0.000	0.000
42	C	217	LYS	0	0.055	-0.108	30.197	-0.013	-0.013	0.000	0.000	0.000	0.000
43	C	217	LYS	1	0.826	1.024	27.636	-0.198	-0.198	0.000	0.000	0.000	0.000
44	C	218	VAL	0	0.031	-0.047	31.578	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	218	VAL	0	-0.061	0.085	31.177	0.000	0.000	0.000	0.000	0.000	0.000
46	C	219	LYS	0	0.122	-0.053	32.897	-0.009	-0.009	0.000	0.000	0.000	0.000
47	C	219	LYS	1	0.890	1.060	30.925	-0.107	-0.107	0.000	0.000	0.000	0.000
48	C	220	ARG	0	0.106	-0.050	34.338	-0.010	-0.010	0.000	0.000	0.000	0.000
49	C	220	ARG	1	0.892	1.066	34.883	-0.106	-0.106	0.000	0.000	0.000	0.000
50	C	221	GLN	0	0.096	-0.044	36.178	-0.009	-0.009	0.000	0.000	0.000	0.000
51	C	221	GLN	0	-0.089	0.077	36.728	0.002	0.002	0.000	0.000	0.000	0.000
52	C	222	ILE	0	0.080	-0.069	37.361	-0.005	-0.005	0.000	0.000	0.000	0.000
53	C	222	ILE	0	-0.118	0.070	36.738	0.000	0.000	0.000	0.000	0.000	0.000
54	C	223	PHE	0	-0.073	-0.134	38.136	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	223	PHE	0	-0.023	0.065	35.466	0.001	0.001	0.000	0.000	0.000	0.000
56	C	224	SER	0	0.088	-0.102	39.629	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	224	SER	0	-0.048	0.037	39.359	0.000	0.000	0.000	0.000	0.000	0.000
58	C	225	GLY	0	0.008	-0.072	41.520	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	226	TYR	0	0.034	0.037	43.230	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	226	TYR	0	-0.059	0.072	40.909	0.000	0.000	0.000	0.000	0.000	0.000
61	C	227	GLN	0	0.153	-0.053	44.145	-0.003	-0.003	0.000	0.000	0.000	0.000
62	C	227	GLN	0	-0.154	0.053	41.793	0.004	0.004	0.000	0.000	0.000	0.000
63	C	228	SER	0	0.102	0.010	45.719	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	228	SER	0	-0.081	0.003	46.229	0.000	0.000	0.000	0.000	0.000	0.000
65	C	229	ASP	0	0.092	-0.102	47.365	-0.001	-0.001	0.000	0.000	0.000	0.000
66	C	229	ASP	-1	-0.973	-0.824	51.652	0.049	0.049	0.000	0.000	0.000	0.000
67	C	230	ILE	0	0.100	-0.099	49.464	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	230	ILE	0	-0.106	0.098	47.718	-0.001	-0.001	0.000	0.000	0.000	0.000
69	C	231	ASP	0	0.017	-0.145	48.149	-0.004	-0.004	0.000	0.000	0.000	0.000
70	C	231	ASP	-1	-0.882	-0.804	45.949	0.052	0.052	0.000	0.000	0.000	0.000
71	C	232	THR	0	-0.020	-0.101	49.512	-0.001	-0.001	0.000	0.000	0.000	0.000
72	C	232	THR	0	-0.072	0.030	51.957	0.000	0.000	0.000	0.000	0.000	0.000
73	C	233	HIS	0	0.042	-0.090	52.598	-0.002	-0.002	0.000	0.000	0.000	0.000
74	C	233	HIS	0	-0.113	0.068	54.273	-0.002	-0.002	0.000	0.000	0.000	0.000
75	C	234	ASN	0	0.150	-0.072	51.614	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	234	ASN	0	-0.183	0.046	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	235	ARG	0	0.046	-0.054	53.123	-0.002	-0.002	0.000	0.000	0.000	0.000
78	C	235	ARG	1	0.783	1.028	51.926	-0.034	-0.034	0.000	0.000	0.000	0.000
79	C	236	ILE	0	0.131	-0.071	54.486	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	236	ILE	0	-0.085	0.073	58.331	0.000	0.000	0.000	0.000	0.000	0.000
81	C	237	LYS	0	-0.005	-0.128	58.106	-0.001	-0.001	0.000	0.000	0.000	0.000
82	C	237	LYS	1	0.892	1.046	58.291	-0.032	-0.032	0.000	0.000	0.000	0.000
83	C	238	ASP	0	0.099	-0.070	56.198	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	238	ASP	-1	-0.982	-0.842	55.287	0.028	0.028	0.000	0.000	0.000	0.000
85	C	239	GLU	0	0.085	-0.073	57.545	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	239	GLU	-1	-1.090	-0.915	56.224	0.025	0.025	0.000	0.000	0.000	0.000
87	C	240	LEU	0	-0.070	-0.151	58.912	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	240	LEU	0	-0.008	-0.003	62.232	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:196:SER)