FMO DATABASE

FMODB ID: M38VZ

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	OptH
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	-175278.962448
FMO2-HF: Nuclear repulsion	156753.807739
FMO2-HF: Total energy	-18525.154709
FMO2-MP2: Total energy	-18579.503163

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.
-12.561	-8.304	0.319	-1.72	-2.858	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 : -0.001

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	0.028	0.020	3.570	-1.191	1.039	0.024	-0.895	-1.359	0.005
4	C	199	CYS	0	-0.017	-0.001	3.026	-5.650	-4.004	0.295	-0.756	-1.186	0.009
5	C	200	ASP	-1	-0.857	-0.935	4.457	-1.880	-1.499	0.000	-0.069	-0.313	0.000
6	C	201	GLU	-1	-0.858	-0.923	6.229	0.612	0.612	0.000	0.000	0.000	0.000
7	C	202	LYS	1	0.906	0.940	7.311	-2.538	-2.538	0.000	0.000	0.000	0.000
8	C	203	THR	0	-0.006	-0.008	8.483	-0.339	-0.339	0.000	0.000	0.000	0.000
9	C	204	GLN	0	0.062	0.041	10.814	-0.327	-0.327	0.000	0.000	0.000	0.000
10	C	205	SER	0	-0.059	-0.007	12.056	-0.134	-0.134	0.000	0.000	0.000	0.000
11	C	206	LEU	0	-0.049	-0.040	11.842	-0.157	-0.157	0.000	0.000	0.000	0.000
12	C	207	GLY	0	0.016	0.005	14.695	-0.095	-0.095	0.000	0.000	0.000	0.000
13	C	208	VAL	0	0.008	-0.002	16.536	-0.075	-0.075	0.000	0.000	0.000	0.000
14	C	209	LYS	1	0.974	1.012	17.323	-0.697	-0.697	0.000	0.000	0.000	0.000
15	C	210	PHE	0	-0.059	-0.024	18.965	-0.049	-0.049	0.000	0.000	0.000	0.000
16	C	211	LEU	0	-0.027	-0.021	20.718	-0.045	-0.045	0.000	0.000	0.000	0.000
17	C	212	ASP	-1	-0.824	-0.916	22.166	0.275	0.275	0.000	0.000	0.000	0.000
18	C	213	GLU	-1	-0.921	-0.978	23.646	0.306	0.306	0.000	0.000	0.000	0.000
19	C	214	TYR	0	-0.068	-0.038	25.477	-0.026	-0.026	0.000	0.000	0.000	0.000
20	C	215	GLN	0	0.006	0.011	26.370	-0.020	-0.020	0.000	0.000	0.000	0.000
21	C	216	SER	0	0.001	0.014	28.526	-0.026	-0.026	0.000	0.000	0.000	0.000
22	C	217	LYS	1	0.939	0.959	28.328	-0.262	-0.262	0.000	0.000	0.000	0.000
23	C	218	VAL	0	-0.030	-0.012	30.799	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	219	LYS	1	0.983	0.992	31.291	-0.161	-0.161	0.000	0.000	0.000	0.000
25	C	220	ARG	1	1.006	1.024	34.341	-0.158	-0.158	0.000	0.000	0.000	0.000
26	C	221	GLN	0	0.007	-0.006	36.178	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	222	ILE	0	-0.073	-0.021	36.275	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	223	PHE	0	-0.024	-0.046	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	224	SER	0	0.005	-0.007	39.634	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	225	GLY	0	0.030	0.021	41.557	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	226	TYR	0	-0.034	0.005	41.155	-0.005	-0.005	0.000	0.000	0.000	0.000
32	C	227	GLN	0	-0.003	-0.082	41.652	-0.005	-0.005	0.000	0.000	0.000	0.000
33	C	228	SER	0	0.102	0.022	45.726	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	229	ASP	-1	-0.837	-0.922	47.395	0.069	0.069	0.000	0.000	0.000	0.000
35	C	230	ILE	0	-0.140	0.030	46.691	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	231	ASP	-1	-0.945	-0.990	46.775	0.078	0.078	0.000	0.000	0.000	0.000
37	C	232	THR	0	-0.051	-0.028	49.626	0.000	0.000	0.000	0.000	0.000	0.000
38	C	233	HIS	0	-0.106	-0.048	52.711	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	234	ASN	0	-0.026	0.008	50.207	0.000	0.000	0.000	0.000	0.000	0.000
40	C	235	ARG	1	0.984	0.987	52.597	-0.061	-0.061	0.000	0.000	0.000	0.000
41	C	236	ILE	0	-0.043	-0.028	54.687	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	237	LYS	1	0.890	0.931	58.254	-0.049	-0.049	0.000	0.000	0.000	0.000
43	C	238	ASP	-1	-0.844	-0.907	55.107	0.052	0.052	0.000	0.000	0.000	0.000
44	C	239	GLU	-1	-0.926	-0.956	56.579	0.052	0.052	0.000	0.000	0.000	0.000
45	C	240	LEU	0	-0.150	-0.054	59.178	-0.001	-0.001	0.000	0.000	0.000	0.000

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