FMO DATABASE

FMODB ID: 525VZ

Calculation Name: 5M97-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5M97

Chain ID: B

ChEMBL ID:

UniProt ID: Q10113

Base Structure: X-ray

Registration Date: 2023-06-22

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-352406.81587
FMO2-HF: Nuclear repulsion	323621.26273
FMO2-HF: Total energy	-28785.55314
FMO2-MP2: Total energy	-28867.41451

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(B:6:GLN)

Summations of interaction energy for fragment #1(B:6:GLN)

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.
-7.848	-3.474	0.254	-1.684	-2.944	0.003

Interaction energy analysis for fragmet #1(B:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.014

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

Sort

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	B	8	GLN	0	0.041	0.007	3.473	-4.666	-2.380	0.028	-1.043	-1.271	0.006
4	B	9	GLN	0	0.027	0.017	2.997	-3.878	-2.192	0.226	-0.458	-1.454	-0.003
5	B	10	GLN	0	0.014	0.013	4.052	0.667	1.069	0.000	-0.183	-0.219	0.000
6	B	11	ILE	0	0.021	0.001	5.913	0.341	0.341	0.000	0.000	0.000	0.000
7	B	12	THR	0	0.054	0.033	7.608	-0.008	-0.008	0.000	0.000	0.000	0.000
8	B	13	SER	0	-0.092	-0.039	8.094	0.043	0.043	0.000	0.000	0.000	0.000
9	B	14	LEU	0	0.004	-0.004	9.658	0.153	0.153	0.000	0.000	0.000	0.000
10	B	15	GLU	-1	-0.931	-0.962	11.797	0.129	0.129	0.000	0.000	0.000	0.000
11	B	16	THR	0	-0.026	-0.016	12.796	0.041	0.041	0.000	0.000	0.000	0.000
12	B	17	GLN	0	0.010	0.001	14.034	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	18	LEU	0	-0.035	-0.008	15.834	0.054	0.054	0.000	0.000	0.000	0.000
14	B	19	TYR	0	-0.027	-0.015	17.511	0.053	0.053	0.000	0.000	0.000	0.000
15	B	20	GLU	-1	-0.879	-0.944	17.779	-0.551	-0.551	0.000	0.000	0.000	0.000
16	B	21	VAL	0	-0.031	-0.026	19.735	0.030	0.030	0.000	0.000	0.000	0.000
17	B	22	ASN	0	-0.008	-0.008	21.667	0.033	0.033	0.000	0.000	0.000	0.000
18	B	23	GLU	-1	-0.969	-0.975	23.488	-0.236	-0.236	0.000	0.000	0.000	0.000
19	B	24	THR	0	-0.010	-0.003	24.611	0.011	0.011	0.000	0.000	0.000	0.000
20	B	25	MET	0	-0.020	0.003	25.860	0.018	0.018	0.000	0.000	0.000	0.000
21	B	26	PHE	0	-0.010	-0.030	26.630	0.015	0.015	0.000	0.000	0.000	0.000
22	B	27	GLY	0	-0.034	0.006	29.269	0.009	0.009	0.000	0.000	0.000	0.000
23	B	28	LEU	0	0.019	0.001	28.965	0.008	0.008	0.000	0.000	0.000	0.000
24	B	29	GLU	-1	-0.958	-0.971	31.845	-0.032	-0.032	0.000	0.000	0.000	0.000
25	B	30	ARG	1	0.971	0.965	30.545	0.117	0.117	0.000	0.000	0.000	0.000
26	B	31	GLU	-1	-0.921	-0.954	34.214	-0.127	-0.127	0.000	0.000	0.000	0.000
27	B	32	ARG	1	0.811	0.904	36.238	0.046	0.046	0.000	0.000	0.000	0.000
28	B	33	ASP	-1	-0.853	-0.927	37.824	-0.040	-0.040	0.000	0.000	0.000	0.000
29	B	34	PHE	0	-0.027	0.009	39.554	0.004	0.004	0.000	0.000	0.000	0.000
30	B	35	TYR	0	-0.003	-0.029	39.205	0.002	0.002	0.000	0.000	0.000	0.000
31	B	36	PHE	0	-0.017	0.007	42.162	0.005	0.005	0.000	0.000	0.000	0.000
32	B	37	ASN	0	0.027	-0.009	43.147	0.009	0.009	0.000	0.000	0.000	0.000
33	B	38	LYS	1	0.866	0.958	44.711	0.071	0.071	0.000	0.000	0.000	0.000
34	B	39	LEU	0	-0.024	-0.019	45.864	0.003	0.003	0.000	0.000	0.000	0.000
35	B	40	ARG	1	0.983	1.011	47.826	0.024	0.024	0.000	0.000	0.000	0.000
36	B	41	GLU	-1	-0.918	-0.974	49.411	-0.041	-0.041	0.000	0.000	0.000	0.000
37	B	42	ILE	0	-0.030	-0.025	51.031	0.002	0.002	0.000	0.000	0.000	0.000
38	B	43	GLU	-1	-0.942	-0.953	52.007	-0.018	-0.018	0.000	0.000	0.000	0.000
39	B	44	ILE	0	-0.018	-0.029	52.538	0.003	0.003	0.000	0.000	0.000	0.000
40	B	45	LEU	0	-0.023	0.026	55.850	0.002	0.002	0.000	0.000	0.000	0.000
41	B	46	VAL	0	-0.008	-0.031	57.600	0.001	0.001	0.000	0.000	0.000	0.000
42	B	47	GLN	0	0.023	0.013	55.735	0.002	0.002	0.000	0.000	0.000	0.000
43	B	48	THR	0	-0.045	-0.023	59.277	0.002	0.002	0.000	0.000	0.000	0.000
44	B	49	HIS	0	0.022	0.033	61.800	0.001	0.001	0.000	0.000	0.000	0.000
45	B	50	LEU	0	-0.047	-0.026	62.209	0.001	0.001	0.000	0.000	0.000	0.000
46	B	51	THR	0	-0.068	-0.040	63.217	0.002	0.002	0.000	0.000	0.000	0.000
47	B	52	THR	0	-0.069	-0.035	63.675	0.000	0.000	0.000	0.000	0.000	0.000
48	B	53	SER	0	-0.005	-0.012	64.613	0.000	0.000	0.000	0.000	0.000	0.000
49	B	54	PRO	0	0.000	0.030	65.357	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	55	MET	0	-0.049	-0.032	61.459	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	56	SER	0	0.026	0.015	66.620	0.000	0.000	0.000	0.000	0.000	0.000
52	B	57	MET	0	0.060	0.010	64.210	0.000	0.000	0.000	0.000	0.000	0.000
53	B	58	GLU	-1	-0.942	-0.974	64.005	-0.038	-0.038	0.000	0.000	0.000	0.000
54	B	59	ASN	0	0.031	0.014	63.061	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	60	MET	0	0.028	0.008	60.052	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	61	LEU	0	-0.014	-0.013	59.445	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	62	GLU	-1	-0.818	-0.863	58.423	-0.046	-0.046	0.000	0.000	0.000	0.000
58	B	63	ARG	1	0.863	0.889	56.384	0.039	0.039	0.000	0.000	0.000	0.000
59	B	64	ILE	0	0.014	0.009	54.399	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	65	GLN	0	-0.027	-0.021	53.652	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	66	ALA	0	-0.018	-0.013	52.986	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	67	ILE	0	-0.003	0.020	49.896	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	68	LEU	0	-0.070	-0.051	49.239	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	69	TYR	0	-0.026	-0.008	48.162	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	70	SER	0	-0.016	0.015	47.902	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	71	THR	0	-0.012	-0.020	43.751	0.000	0.000	0.000	0.000	0.000	0.000
67	B	72	GLU	-1	-0.952	-0.967	42.984	-0.065	-0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:GLN)