FMO DATABASE

FMODB ID: JQMM9

Calculation Name: 3CWI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CWI

Chain ID: A

ChEMBL ID:

UniProt ID: Q39VC5

Base Structure: X-ray

Registration Date: 2023-09-20

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	69
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-363344.609903
FMO2-HF: Nuclear repulsion	337472.037173
FMO2-HF: Total energy	-25872.57273
FMO2-MP2: Total energy	-25947.458476

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-28.205	-18.815	27.836	-10.782	-26.447	-0.105

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / 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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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	3	LEU	0	0.011	0.009	2.258	-2.719	-0.335	2.330	-1.480	-3.234	0.002
4	A	4	THR	0	-0.041	-0.021	4.584	0.524	0.616	-0.001	-0.019	-0.072	0.000
5	A	5	VAL	0	0.046	0.016	6.547	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.029	0.015	8.921	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.063	0.035	11.988	0.056	0.056	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.784	0.880	11.506	0.480	0.480	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.005	9.460	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.001	0.015	6.088	0.455	0.455	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.011	-0.009	4.105	-0.946	-0.598	0.001	-0.109	-0.240	0.000
12	A	12	VAL	0	-0.040	-0.017	2.212	-0.435	1.294	1.664	-0.957	-2.436	0.002
13	A	13	ASP	-1	-0.892	-0.943	2.006	-7.347	-7.695	6.225	-2.935	-2.943	-0.031
14	A	14	GLY	0	-0.048	-0.028	4.090	-0.625	-0.524	-0.001	-0.004	-0.096	0.000
15	A	15	ALA	0	-0.006	0.000	3.227	0.921	1.529	0.019	-0.146	-0.482	0.000
16	A	16	GLU	-1	-0.920	-0.963	2.253	-11.926	-10.084	4.815	-2.855	-3.802	-0.035
17	A	17	SER	0	-0.067	-0.052	2.747	0.725	0.794	5.814	-2.903	-2.981	0.001
18	A	18	LEU	0	-0.021	0.002	3.579	0.302	-2.448	0.344	3.868	-1.463	-0.004
19	A	19	ASN	0	0.032	0.030	5.123	-0.625	-0.586	-0.001	-0.006	-0.032	0.000
20	A	20	VAL	0	0.051	0.021	7.673	0.061	0.061	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.026	-0.040	8.951	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.911	-0.953	8.254	0.889	0.889	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	0.007	4.522	-0.303	-0.177	-0.001	-0.008	-0.118	0.000
24	A	24	LEU	0	0.000	-0.009	7.743	-0.271	-0.271	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.032	-0.002	11.150	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.017	-0.014	8.496	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.020	-0.019	7.183	-0.091	-0.091	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.807	0.911	10.809	0.148	0.148	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.014	0.024	11.960	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.021	0.007	14.680	0.030	0.030	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.007	0.003	18.449	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.082	0.056	16.175	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.905	-0.960	17.553	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.042	-0.037	20.545	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.064	0.009	15.521	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.017	-0.011	17.254	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.004	-0.011	10.738	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.903	-0.948	12.552	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.002	-0.016	6.706	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.061	-0.054	8.211	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.003	0.012	11.287	0.039	0.039	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.969	-0.970	13.582	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.006	-0.008	13.833	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.023	-0.007	10.079	0.026	0.026	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.932	-0.968	14.772	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.838	0.893	16.176	0.018	0.018	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.927	-0.963	16.930	0.076	0.076	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.007	0.011	15.294	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.006	-0.002	12.393	0.037	0.037	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.834	-0.895	11.386	0.314	0.314	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.057	-0.028	12.705	0.066	0.066	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.037	-0.022	9.151	0.041	0.041	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.071	-0.044	6.534	0.100	0.100	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.030	-0.007	2.286	-0.761	-0.342	0.694	-0.228	-0.884	0.000
55	A	55	LYS	1	0.966	0.951	2.955	-0.087	2.153	1.482	-1.188	-2.533	-0.008
56	A	56	ASP	-1	-0.820	-0.906	2.554	-7.063	-4.449	4.353	-2.426	-4.541	-0.032
57	A	57	GLY	0	-0.030	-0.010	3.103	1.265	0.891	0.099	0.637	-0.362	0.000
58	A	58	ASP	-1	-0.828	-0.880	3.956	-0.478	-0.227	0.000	-0.023	-0.228	0.000
59	A	59	ALA	0	-0.031	-0.024	5.958	-0.328	-0.328	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.002	0.007	5.897	0.183	0.183	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.964	-0.986	8.408	-0.408	-0.408	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.027	-0.017	8.360	0.049	0.049	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.000	0.011	14.079	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.016	-0.036	17.533	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.003	0.008	19.711	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.009	-0.011	24.163	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.004	27.618	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.035	-0.004	31.049	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.011	0.001	29.794	0.003	0.003	0.000	0.000	0.000	0.000

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