FMO DATABASE

FMODB ID: KRNN3

Calculation Name: 1XTC-C-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	46
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-176990.642336
FMO2-HF: Nuclear repulsion	158314.370235
FMO2-HF: Total energy	-18676.272101
FMO2-MP2: Total energy	-18731.064851

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:195:ACE )

Summations of interaction energy for fragment #1(C:195:ACE )

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.
-0.31	1.035	0.764	-0.926	-1.181	-0.001

Interaction energy analysis for fragmet #1(C:195:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.000

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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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	197	ASN	0	0.015	-0.001	3.830	0.614	1.508	-0.006	-0.372	-0.516	0.000
4	C	198	THR	0	0.036	0.027	3.699	0.072	0.211	0.004	-0.035	-0.107	0.000
5	C	199	CYS	0	-0.042	-0.018	2.473	0.309	0.575	0.765	-0.500	-0.531	-0.001
6	C	200	ASP	-1	-0.850	-0.930	4.459	-0.460	-0.414	0.001	-0.019	-0.027	0.000
7	C	201	GLU	-1	-0.853	-0.920	7.208	-0.115	-0.115	0.000	0.000	0.000	0.000
8	C	202	LYS	1	0.906	0.939	6.966	-0.449	-0.449	0.000	0.000	0.000	0.000
9	C	203	THR	0	-0.004	-0.006	8.273	0.045	0.045	0.000	0.000	0.000	0.000
10	C	204	GLN	0	0.063	0.041	10.342	-0.019	-0.019	0.000	0.000	0.000	0.000
11	C	205	SER	0	-0.057	-0.006	12.064	-0.003	-0.003	0.000	0.000	0.000	0.000
12	C	206	LEU	0	-0.051	-0.041	10.787	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	207	GLY	0	0.019	0.006	14.325	-0.014	-0.014	0.000	0.000	0.000	0.000
14	C	208	VAL	0	0.005	-0.003	16.240	-0.015	-0.015	0.000	0.000	0.000	0.000
15	C	209	LYS	1	0.977	1.013	16.362	-0.228	-0.228	0.000	0.000	0.000	0.000
16	C	210	PHE	0	-0.062	-0.025	18.440	-0.007	-0.007	0.000	0.000	0.000	0.000
17	C	211	LEU	0	-0.025	-0.021	20.193	-0.010	-0.010	0.000	0.000	0.000	0.000
18	C	212	ASP	-1	-0.823	-0.915	22.126	0.051	0.051	0.000	0.000	0.000	0.000
19	C	213	GLU	-1	-0.921	-0.978	23.176	0.090	0.090	0.000	0.000	0.000	0.000
20	C	214	TYR	0	-0.071	-0.039	24.898	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	215	GLN	0	0.007	0.011	26.347	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	216	SER	0	0.004	0.015	28.187	-0.007	-0.007	0.000	0.000	0.000	0.000
23	C	217	LYS	1	0.937	0.958	27.260	-0.085	-0.085	0.000	0.000	0.000	0.000
24	C	218	VAL	0	-0.035	-0.015	30.297	-0.004	-0.004	0.000	0.000	0.000	0.000
25	C	219	LYS	1	0.986	0.992	31.449	-0.033	-0.033	0.000	0.000	0.000	0.000
26	C	220	ARG	1	1.008	1.026	33.952	-0.050	-0.050	0.000	0.000	0.000	0.000
27	C	221	GLN	0	0.007	-0.005	35.636	0.000	0.000	0.000	0.000	0.000	0.000
28	C	222	ILE	0	-0.074	-0.022	35.944	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	223	PHE	0	-0.027	-0.048	35.629	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	224	SER	0	0.007	-0.006	39.272	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	225	GLY	0	0.027	0.020	41.179	-0.001	-0.001	0.000	0.000	0.000	0.000
32	C	226	TYR	0	-0.036	0.003	41.117	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	227	GLN	0	0.001	-0.083	41.566	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	228	SER	0	0.099	0.022	45.393	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	229	ASP	-1	-0.841	-0.923	46.999	0.020	0.020	0.000	0.000	0.000	0.000
36	C	230	ILE	0	-0.144	0.028	46.647	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	231	ASP	-1	-0.945	-0.991	46.680	0.020	0.020	0.000	0.000	0.000	0.000
38	C	232	THR	0	-0.053	-0.028	49.453	0.000	0.000	0.000	0.000	0.000	0.000
39	C	233	HIS	0	-0.103	-0.046	52.416	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	234	ASN	0	-0.032	0.004	50.218	0.000	0.000	0.000	0.000	0.000	0.000
41	C	235	ARG	1	0.952	0.965	52.353	-0.017	-0.017	0.000	0.000	0.000	0.000
42	C	236	ILE	0	-0.044	-0.030	54.500	0.000	0.000	0.000	0.000	0.000	0.000
43	C	237	LYS	1	0.910	0.946	58.088	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	238	ASP	-1	-0.857	-0.914	55.163	0.013	0.013	0.000	0.000	0.000	0.000
45	C	239	GLU	-1	-0.950	-0.973	56.398	0.014	0.014	0.000	0.000	0.000	0.000
46	C	240	LEU	-1	-1.083	-1.013	58.999	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:195:ACE )