FMO DATABASE

FMODB ID: 4328N

Calculation Name: 1MN3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MN3

Chain ID: A

ChEMBL ID:

UniProt ID: P54787

Base Structure: X-ray

Registration Date: 2023-06-20

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-253305.168013
FMO2-HF: Nuclear repulsion	231080.671555
FMO2-HF: Total energy	-22224.496457
FMO2-MP2: Total energy	-22286.548899

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(A:398:SER)

Summations of interaction energy for fragment #1(A:398: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.
-32.61	-28.831	14.939	-9.251	-9.467	-0.056

Interaction energy analysis for fragmet #1(A:398:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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	A	400	LEU	0	-0.001	0.005	3.441	-2.371	-0.858	-0.003	-0.688	-0.821	0.002
4	A	401	ILE	0	0.042	0.026	2.340	-0.997	0.522	1.502	-1.120	-1.901	-0.003
5	A	402	LYS	1	0.849	0.907	2.330	1.844	2.306	4.086	-1.847	-2.702	0.017
6	A	403	LYS	1	0.791	0.897	5.942	0.257	0.257	0.000	0.000	0.000	0.000
7	A	404	ILE	0	-0.016	-0.008	7.380	0.143	0.143	0.000	0.000	0.000	0.000
8	A	405	GLU	-1	-0.810	-0.923	5.673	-2.048	-2.048	0.000	0.000	0.000	0.000
9	A	406	GLU	-1	-0.873	-0.921	9.694	0.257	0.257	0.000	0.000	0.000	0.000
10	A	407	ASN	0	0.017	0.002	11.690	0.144	0.144	0.000	0.000	0.000	0.000
11	A	408	GLU	-1	-0.812	-0.875	12.252	-0.743	-0.743	0.000	0.000	0.000	0.000
12	A	409	ARG	1	0.809	0.879	13.768	0.034	0.034	0.000	0.000	0.000	0.000
13	A	410	LYS	1	0.842	0.913	15.536	0.106	0.106	0.000	0.000	0.000	0.000
14	A	411	ASP	-1	-0.848	-0.931	17.488	-0.119	-0.119	0.000	0.000	0.000	0.000
15	A	412	THR	0	-0.025	-0.008	18.152	0.014	0.014	0.000	0.000	0.000	0.000
16	A	413	LEU	0	0.011	0.003	18.827	0.020	0.020	0.000	0.000	0.000	0.000
17	A	414	ASN	0	-0.055	-0.016	21.485	0.019	0.019	0.000	0.000	0.000	0.000
18	A	415	THR	0	0.004	0.002	23.100	0.012	0.012	0.000	0.000	0.000	0.000
19	A	416	LEU	0	-0.003	-0.009	22.625	0.008	0.008	0.000	0.000	0.000	0.000
20	A	417	GLN	0	0.062	0.007	22.972	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	418	ASN	0	-0.090	-0.051	27.093	0.013	0.013	0.000	0.000	0.000	0.000
22	A	419	MET	0	-0.071	-0.018	27.709	0.000	0.000	0.000	0.000	0.000	0.000
23	A	420	PHE	0	-0.050	-0.022	28.478	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	421	PRO	0	0.029	0.013	30.527	0.005	0.005	0.000	0.000	0.000	0.000
25	A	422	ASP	-1	-0.943	-0.966	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	423	MET	0	-0.083	-0.031	29.745	0.001	0.001	0.000	0.000	0.000	0.000
27	A	424	ASP	-1	-0.808	-0.892	26.644	0.039	0.039	0.000	0.000	0.000	0.000
28	A	425	PRO	0	0.010	-0.017	23.832	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	426	SER	0	-0.027	-0.024	22.370	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	427	LEU	0	0.003	0.011	23.017	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	428	ILE	0	-0.017	-0.010	23.461	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	429	GLU	-1	-0.780	-0.858	16.506	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	430	ASP	-1	-0.946	-0.978	20.567	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	431	VAL	0	-0.097	-0.045	22.002	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	432	CYS	0	-0.072	-0.023	22.449	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	433	ILE	0	-0.011	0.005	15.948	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	434	ALA	0	-0.039	-0.014	15.264	0.019	0.019	0.000	0.000	0.000	0.000
38	A	435	LYS	1	0.992	0.979	14.697	0.274	0.274	0.000	0.000	0.000	0.000
39	A	436	LYS	1	0.916	0.958	10.765	0.318	0.318	0.000	0.000	0.000	0.000
40	A	437	SER	0	0.026	0.000	9.451	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	438	ARG	1	0.942	0.963	10.765	0.633	0.633	0.000	0.000	0.000	0.000
42	A	439	ILE	0	0.032	0.008	7.240	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	440	GLU	-1	-0.727	-0.851	1.808	-27.491	-27.206	9.354	-5.596	-4.043	-0.072
44	A	441	PRO	0	-0.005	-0.011	6.443	0.138	0.138	0.000	0.000	0.000	0.000
45	A	442	CYS	0	-0.097	-0.034	9.386	0.226	0.226	0.000	0.000	0.000	0.000
46	A	443	VAL	0	0.028	0.011	6.198	0.227	0.227	0.000	0.000	0.000	0.000
47	A	444	ASP	-1	-0.893	-0.943	6.611	-3.643	-3.643	0.000	0.000	0.000	0.000
48	A	445	ALA	0	-0.052	-0.028	9.012	0.347	0.347	0.000	0.000	0.000	0.000
49	A	446	LEU	0	-0.016	-0.021	11.883	0.193	0.193	0.000	0.000	0.000	0.000
50	A	447	LEU	0	-0.016	0.018	7.099	0.152	0.152	0.000	0.000	0.000	0.000
51	A	448	SER	0	0.024	-0.015	11.733	0.119	0.119	0.000	0.000	0.000	0.000
52	A	449	LEU	0	-0.123	-0.050	14.128	0.131	0.131	0.000	0.000	0.000	0.000
53	A	450	SER	0	-0.081	-0.053	14.205	0.078	0.078	0.000	0.000	0.000	0.000
54	A	451	GLU	-1	-0.983	-0.956	14.054	-0.583	-0.583	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:398:SER)