FMO DATABASE

FMODB ID: 7GN2K

Calculation Name: 1XTC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XTC

Chain ID: C

ChEMBL ID:

UniProt ID: P01555

Base Structure: X-ray

Registration Date: 2023-03-13

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

DOI:

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	45
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-175145.471266
FMO2-HF: Nuclear repulsion	156618.909954
FMO2-HF: Total energy	-18526.561312
FMO2-MP2: Total energy	-18580.70036

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.
-12.115	-7.367	0.41	-2.066	-3.092	0.014

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 : 0.008 / q_NPA : -0.013

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].
3	C	198	THR	0	0.011	0.009	3.137	-2.872	-0.178	0.055	-1.199	-1.549	0.006
4	C	199	CYS	0	0.037	0.013	2.921	-4.995	-3.318	0.355	-0.796	-1.236	0.008
5	C	200	ASP	-1	-0.886	-0.933	4.460	-1.396	-1.019	0.000	-0.071	-0.307	0.000
6	C	201	GLU	-1	-0.790	-0.882	6.229	1.550	1.550	0.000	0.000	0.000	0.000
7	C	202	LYS	1	0.839	0.899	7.110	-2.482	-2.482	0.000	0.000	0.000	0.000
8	C	203	THR	0	-0.006	0.001	8.496	-0.404	-0.404	0.000	0.000	0.000	0.000
9	C	204	GLN	0	0.045	0.029	10.330	-0.325	-0.325	0.000	0.000	0.000	0.000
10	C	205	SER	0	-0.103	-0.025	12.004	-0.120	-0.120	0.000	0.000	0.000	0.000
11	C	206	LEU	0	0.002	-0.021	11.903	-0.158	-0.158	0.000	0.000	0.000	0.000
12	C	207	GLY	0	0.020	0.007	14.692	-0.098	-0.098	0.000	0.000	0.000	0.000
13	C	208	VAL	0	0.001	-0.005	16.534	-0.078	-0.078	0.000	0.000	0.000	0.000
14	C	209	LYS	1	0.983	1.009	17.691	-0.624	-0.624	0.000	0.000	0.000	0.000
15	C	210	PHE	0	-0.056	-0.024	18.965	-0.052	-0.052	0.000	0.000	0.000	0.000
16	C	211	LEU	0	0.005	-0.005	20.715	-0.046	-0.046	0.000	0.000	0.000	0.000
17	C	212	ASP	-1	-0.858	-0.930	22.284	0.284	0.284	0.000	0.000	0.000	0.000
18	C	213	GLU	-1	-0.913	-0.972	23.124	0.315	0.315	0.000	0.000	0.000	0.000
19	C	214	TYR	0	-0.055	-0.034	25.473	-0.027	-0.027	0.000	0.000	0.000	0.000
20	C	215	GLN	0	0.012	0.013	25.072	-0.044	-0.044	0.000	0.000	0.000	0.000
21	C	216	SER	0	-0.028	-0.003	28.224	-0.024	-0.024	0.000	0.000	0.000	0.000
22	C	217	LYS	1	0.897	0.945	27.636	-0.260	-0.260	0.000	0.000	0.000	0.000
23	C	218	VAL	0	-0.006	-0.001	31.177	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	219	LYS	1	0.971	0.996	30.925	-0.183	-0.183	0.000	0.000	0.000	0.000
25	C	220	ARG	1	1.012	1.027	34.338	-0.157	-0.157	0.000	0.000	0.000	0.000
26	C	221	GLN	0	0.019	0.020	36.178	-0.006	-0.006	0.000	0.000	0.000	0.000
27	C	222	ILE	0	-0.050	-0.026	36.738	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	223	PHE	0	-0.032	-0.049	35.466	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	224	SER	0	0.003	-0.015	39.359	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	225	GLY	0	0.018	0.011	41.520	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	226	TYR	0	-0.036	0.000	40.909	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	227	GLN	0	-0.054	-0.049	41.793	0.000	0.000	0.000	0.000	0.000	0.000
33	C	228	SER	0	0.059	0.020	45.719	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	229	ASP	-1	-0.855	-0.899	47.365	0.068	0.068	0.000	0.000	0.000	0.000
35	C	230	ILE	0	-0.050	-0.018	47.718	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	231	ASP	-1	-0.877	-0.930	45.949	0.084	0.084	0.000	0.000	0.000	0.000
37	C	232	THR	0	-0.061	-0.055	49.512	0.000	0.000	0.000	0.000	0.000	0.000
38	C	233	HIS	0	-0.107	-0.045	52.598	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	234	ASN	0	-0.024	-0.013	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	235	ARG	1	0.951	0.966	51.926	-0.066	-0.066	0.000	0.000	0.000	0.000
41	C	236	ILE	0	-0.033	-0.019	54.486	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	237	LYS	1	0.892	0.933	58.106	-0.053	-0.053	0.000	0.000	0.000	0.000
43	C	238	ASP	-1	-0.866	-0.923	55.287	0.056	0.056	0.000	0.000	0.000	0.000
44	C	239	GLU	-1	-0.960	-0.963	56.224	0.056	0.056	0.000	0.000	0.000	0.000
45	C	240	LEU	0	-0.113	-0.040	58.912	-0.002	-0.002	0.000	0.000	0.000	0.000

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