FMO DATABASE

FMODB ID: 22RJR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-175206.249077
FMO2-HF: Nuclear repulsion	156678.836144
FMO2-HF: Total energy	-18527.412934
FMO2-MP2: Total energy	-18581.442725

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.
-11.653	-7.063	0.799	-2.056	-3.334	0.012

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 : 0.028 / q_NPA : -0.002

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	0.016	0.001	2.986	-2.783	-0.315	0.138	-1.094	-1.513	0.004
4	C	199	CYS	0	0.033	0.013	2.814	-5.201	-3.396	0.658	-0.883	-1.580	0.008
5	C	200	ASP	-1	-0.852	-0.897	4.520	-1.550	-1.233	0.003	-0.079	-0.241	0.000
6	C	201	GLU	-1	-0.799	-0.891	6.633	2.152	2.152	0.000	0.000	0.000	0.000
7	C	202	LYS	1	0.842	0.906	7.217	-2.617	-2.617	0.000	0.000	0.000	0.000
8	C	203	THR	0	0.001	0.005	8.436	-0.376	-0.376	0.000	0.000	0.000	0.000
9	C	204	GLN	0	-0.014	-0.016	10.277	-0.239	-0.239	0.000	0.000	0.000	0.000
10	C	205	SER	0	-0.082	-0.029	12.097	-0.114	-0.114	0.000	0.000	0.000	0.000
11	C	206	LEU	0	-0.007	-0.014	12.132	-0.138	-0.138	0.000	0.000	0.000	0.000
12	C	207	GLY	0	0.023	0.016	14.813	-0.099	-0.099	0.000	0.000	0.000	0.000
13	C	208	VAL	0	0.009	-0.001	16.619	-0.073	-0.073	0.000	0.000	0.000	0.000
14	C	209	LYS	1	0.927	0.960	17.864	-0.530	-0.530	0.000	0.000	0.000	0.000
15	C	210	PHE	0	-0.017	-0.004	19.178	-0.051	-0.051	0.000	0.000	0.000	0.000
16	C	211	LEU	0	0.024	0.014	20.947	-0.046	-0.046	0.000	0.000	0.000	0.000
17	C	212	ASP	-1	-0.848	-0.927	22.432	0.275	0.275	0.000	0.000	0.000	0.000
18	C	213	GLU	-1	-0.861	-0.926	22.841	0.338	0.338	0.000	0.000	0.000	0.000
19	C	214	TYR	0	-0.051	-0.024	25.180	-0.028	-0.028	0.000	0.000	0.000	0.000
20	C	215	GLN	0	0.027	0.009	25.280	-0.043	-0.043	0.000	0.000	0.000	0.000
21	C	216	SER	0	-0.041	-0.024	27.869	-0.022	-0.022	0.000	0.000	0.000	0.000
22	C	217	LYS	1	0.834	0.920	27.649	-0.250	-0.250	0.000	0.000	0.000	0.000
23	C	218	VAL	0	0.030	0.017	31.190	-0.013	-0.013	0.000	0.000	0.000	0.000
24	C	219	LYS	1	0.921	0.957	29.592	-0.194	-0.194	0.000	0.000	0.000	0.000
25	C	220	ARG	1	1.004	1.014	34.105	-0.154	-0.154	0.000	0.000	0.000	0.000
26	C	221	GLN	0	0.004	0.017	35.957	-0.005	-0.005	0.000	0.000	0.000	0.000
27	C	222	ILE	0	-0.015	-0.009	37.013	-0.007	-0.007	0.000	0.000	0.000	0.000
28	C	223	PHE	0	-0.009	-0.010	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	224	SER	0	0.014	-0.011	39.376	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	225	GLY	0	-0.010	0.000	41.697	-0.005	-0.005	0.000	0.000	0.000	0.000
31	C	226	TYR	0	-0.042	-0.020	40.782	-0.006	-0.006	0.000	0.000	0.000	0.000
32	C	227	GLN	0	-0.064	-0.043	41.954	0.000	0.000	0.000	0.000	0.000	0.000
33	C	228	SER	0	-0.036	-0.020	45.860	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	229	ASP	-1	-0.831	-0.898	47.303	0.065	0.065	0.000	0.000	0.000	0.000
35	C	230	ILE	0	-0.041	-0.015	48.139	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	231	ASP	-1	-0.792	-0.895	46.187	0.086	0.086	0.000	0.000	0.000	0.000
37	C	232	THR	0	-0.046	-0.037	49.851	0.000	0.000	0.000	0.000	0.000	0.000
38	C	233	HIS	0	-0.043	-0.021	52.983	-0.004	-0.004	0.000	0.000	0.000	0.000
39	C	234	ASN	0	-0.051	-0.022	51.223	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	235	ARG	1	0.781	0.859	51.615	-0.067	-0.067	0.000	0.000	0.000	0.000
41	C	236	ILE	0	0.014	0.006	54.838	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	237	LYS	1	0.828	0.890	58.378	-0.055	-0.055	0.000	0.000	0.000	0.000
43	C	238	ASP	-1	-0.887	-0.919	54.564	0.061	0.061	0.000	0.000	0.000	0.000
44	C	239	GLU	-1	-0.832	-0.881	55.652	0.063	0.063	0.000	0.000	0.000	0.000
45	C	240	LEU	0	-0.094	-0.035	59.276	-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)