FMO DATABASE

FMODB ID: 43Q4N

Calculation Name: 1LTI-C-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-alpha-d-galactopyranose

ligand 3-letter code: A2G

PDB ID: 1LTI

Chain ID: C

ChEMBL ID:

UniProt ID: P06717

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	41
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-156907.713593
FMO2-HF: Nuclear repulsion	139460.575062
FMO2-HF: Total energy	-17447.138531
FMO2-MP2: Total energy	-17497.828509

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:GLY)

Summations of interaction energy for fragment #1(C:196:GLY)

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.
-3.387	-8.4	18.547	-8.144	-5.391	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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	-0.060	-0.040	2.970	0.610	2.986	0.024	-1.287	-1.113	0.003
4	C	199	CYS	0	0.012	0.009	3.743	1.724	1.966	-0.001	-0.043	-0.198	0.000
5	C	200	ASN	0	0.024	0.028	1.842	-6.322	-14.301	18.524	-6.701	-3.844	-0.027
6	C	201	GLU	-1	-0.880	-0.925	4.120	-1.602	-1.254	0.000	-0.113	-0.236	0.000
7	C	202	GLU	-1	-0.789	-0.901	5.433	-0.278	-0.278	0.000	0.000	0.000	0.000
8	C	203	THR	0	-0.045	-0.024	7.590	0.584	0.584	0.000	0.000	0.000	0.000
9	C	204	GLN	0	-0.003	0.016	7.846	0.437	0.437	0.000	0.000	0.000	0.000
10	C	205	ASN	0	-0.028	-0.011	9.401	0.380	0.380	0.000	0.000	0.000	0.000
11	C	206	LEU	0	0.026	0.012	11.325	0.217	0.217	0.000	0.000	0.000	0.000
12	C	207	SER	0	-0.023	-0.024	12.509	0.149	0.149	0.000	0.000	0.000	0.000
13	C	208	THR	0	-0.077	-0.057	12.598	0.130	0.130	0.000	0.000	0.000	0.000
14	C	209	ILE	0	0.006	0.004	15.156	0.078	0.078	0.000	0.000	0.000	0.000
15	C	210	TYR	0	0.017	0.013	17.371	0.053	0.053	0.000	0.000	0.000	0.000
16	C	211	LEU	0	-0.017	0.000	17.789	0.044	0.044	0.000	0.000	0.000	0.000
17	C	212	ARG	1	0.871	0.922	17.384	0.202	0.202	0.000	0.000	0.000	0.000
18	C	213	GLU	-1	-0.758	-0.864	21.090	-0.173	-0.173	0.000	0.000	0.000	0.000
19	C	214	TYR	0	-0.002	-0.003	22.841	0.021	0.021	0.000	0.000	0.000	0.000
20	C	215	GLN	0	0.030	0.004	21.784	0.002	0.002	0.000	0.000	0.000	0.000
21	C	216	SER	0	-0.029	-0.006	25.239	0.019	0.019	0.000	0.000	0.000	0.000
22	C	217	LYS	1	0.794	0.873	26.420	0.182	0.182	0.000	0.000	0.000	0.000
23	C	218	VAL	0	0.030	0.016	28.092	0.009	0.009	0.000	0.000	0.000	0.000
24	C	219	LYS	1	0.957	0.987	26.473	0.095	0.095	0.000	0.000	0.000	0.000
25	C	220	ARG	1	0.944	0.974	30.992	0.118	0.118	0.000	0.000	0.000	0.000
26	C	221	GLN	0	-0.068	-0.008	33.364	0.004	0.004	0.000	0.000	0.000	0.000
27	C	222	ILE	0	0.071	0.024	31.569	0.002	0.002	0.000	0.000	0.000	0.000
28	C	223	PHE	0	-0.027	-0.031	31.073	0.003	0.003	0.000	0.000	0.000	0.000
29	C	224	SER	0	-0.032	-0.021	36.009	0.000	0.000	0.000	0.000	0.000	0.000
30	C	225	ASP	-1	-0.910	-0.950	38.518	-0.040	-0.040	0.000	0.000	0.000	0.000
31	C	226	TYR	0	-0.083	-0.039	38.173	0.005	0.005	0.000	0.000	0.000	0.000
32	C	227	GLN	0	-0.068	-0.032	40.811	0.001	0.001	0.000	0.000	0.000	0.000
33	C	228	SER	0	-0.026	-0.013	42.298	0.004	0.004	0.000	0.000	0.000	0.000
34	C	229	GLU	-1	-0.897	-0.930	45.088	-0.053	-0.053	0.000	0.000	0.000	0.000
35	C	230	VAL	0	-0.052	-0.041	47.782	0.003	0.003	0.000	0.000	0.000	0.000
36	C	231	ASP	-1	-0.834	-0.919	50.245	-0.036	-0.036	0.000	0.000	0.000	0.000
37	C	232	ILE	0	0.009	-0.010	49.286	0.001	0.001	0.000	0.000	0.000	0.000
38	C	233	TYR	0	-0.017	-0.013	53.111	0.000	0.000	0.000	0.000	0.000	0.000
39	C	234	ASN	0	-0.009	0.005	56.292	0.002	0.002	0.000	0.000	0.000	0.000
40	C	235	ARG	1	0.882	0.960	48.035	0.038	0.038	0.000	0.000	0.000	0.000
41	C	236	ILE	0	-0.035	-0.007	52.120	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:GLY)