FMO DATABASE

FMODB ID: NNQJQ

Calculation Name: 3U97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U97

Chain ID: A

ChEMBL ID:

UniProt ID: Q57DF0

Base Structure: X-ray

Registration Date: 2023-09-23

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	77
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-486822.692814
FMO2-HF: Nuclear repulsion	456759.538707
FMO2-HF: Total energy	-30063.154107
FMO2-MP2: Total energy	-30150.827926

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:0:THR)

Summations of interaction energy for fragment #1(A:0:THR)

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.
-2.298	1.733	0.802	-1.977	-2.855	-0.006

Interaction energy analysis for fragmet #1(A:0:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	2	LYS	1	0.930	0.960	2.675	0.055	4.031	0.803	-1.973	-2.806	-0.006
4	A	3	ILE	0	0.048	0.030	4.888	0.489	0.544	-0.001	-0.004	-0.049	0.000
5	A	4	ILE	0	-0.005	0.001	8.357	0.032	0.032	0.000	0.000	0.000	0.000
6	A	5	TRP	0	0.015	-0.012	10.798	0.112	0.112	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.866	-0.918	14.583	-0.634	-0.634	0.000	0.000	0.000	0.000
8	A	7	GLU	-1	-0.798	-0.902	17.702	-0.523	-0.523	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.024	-0.001	19.146	0.028	0.028	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.890	0.952	19.748	0.447	0.447	0.000	0.000	0.000	0.000
11	A	10	ARG	1	0.820	0.877	16.921	0.562	0.562	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.004	-0.006	19.885	0.051	0.051	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.048	-0.024	23.231	0.036	0.036	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.052	-0.042	21.410	0.029	0.029	0.000	0.000	0.000	0.000
15	A	14	ILE	0	0.041	0.036	20.842	0.021	0.021	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.028	-0.010	24.227	0.024	0.024	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.843	0.920	26.793	0.269	0.269	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.035	-0.033	24.496	0.030	0.030	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.018	0.029	25.988	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.046	-0.015	21.088	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.709	-0.836	18.069	-0.533	-0.533	0.000	0.000	0.000	0.000
22	A	21	PHE	0	0.003	-0.027	14.948	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.059	-0.022	13.503	-0.089	-0.089	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.895	-0.943	13.680	-0.505	-0.505	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.108	-0.048	12.852	0.039	0.039	0.000	0.000	0.000	0.000
26	A	25	HIS	0	0.066	0.031	9.926	-0.207	-0.207	0.000	0.000	0.000	0.000
27	A	26	PHE	0	0.012	-0.021	4.857	0.114	0.114	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.875	-0.944	9.665	-0.445	-0.445	0.000	0.000	0.000	0.000
29	A	28	PHE	0	-0.049	-0.016	12.731	0.070	0.070	0.000	0.000	0.000	0.000
30	A	29	PHE	0	-0.001	-0.022	11.446	0.050	0.050	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.042	-0.015	11.523	0.066	0.066	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.036	0.008	14.840	0.057	0.057	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.041	-0.004	17.508	0.020	0.020	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.924	0.957	19.192	0.163	0.163	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.023	0.004	16.480	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	35	PHE	0	-0.016	-0.005	19.822	0.029	0.029	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.030	0.014	21.869	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	37	THR	0	-0.025	-0.019	22.940	0.019	0.019	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.935	0.964	24.274	0.271	0.271	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.013	0.007	23.849	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.862	-0.943	18.499	-0.483	-0.483	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.880	0.942	19.631	0.351	0.351	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.023	0.025	16.603	0.050	0.050	0.000	0.000	0.000	0.000
44	A	43	MET	0	-0.030	-0.015	19.525	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.013	0.011	17.276	0.016	0.016	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.009	-0.005	19.329	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.062	0.019	20.316	0.015	0.015	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.924	-0.952	21.336	-0.183	-0.183	0.000	0.000	0.000	0.000
49	A	48	PHE	0	-0.013	-0.014	17.390	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	49	ASN	0	0.006	-0.009	19.194	0.019	0.019	0.000	0.000	0.000	0.000
51	A	50	GLY	0	0.040	0.028	20.707	0.020	0.020	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.038	-0.023	23.493	0.018	0.018	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.002	0.002	23.981	0.011	0.011	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.016	0.027	23.755	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.009	-0.002	18.573	0.005	0.005	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.006	-0.005	21.913	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	VAL	0	-0.003	0.003	15.837	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.045	-0.020	19.165	0.015	0.015	0.000	0.000	0.000	0.000
59	A	58	PHE	0	0.009	-0.013	14.032	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.948	0.982	15.448	0.732	0.732	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.025	0.021	12.636	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.013	0.008	10.717	0.160	0.160	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.038	0.016	9.668	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	63	SER	0	-0.025	-0.021	6.303	-0.053	-0.053	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.895	-0.938	5.038	-2.299	-2.299	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.012	-0.026	5.956	-1.153	-1.153	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.019	0.013	8.279	0.462	0.462	0.000	0.000	0.000	0.000
68	A	67	SER	0	-0.023	-0.007	10.615	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.031	0.003	12.777	0.126	0.126	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.082	-0.033	15.284	0.042	0.042	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.030	-0.034	19.051	0.051	0.051	0.000	0.000	0.000	0.000
72	A	71	MET	0	0.050	0.042	17.976	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	72	ARG	1	0.947	0.994	20.715	0.254	0.254	0.000	0.000	0.000	0.000
74	A	73	SER	0	0.069	0.031	24.205	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.031	-0.012	26.027	0.005	0.005	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.015	-0.008	28.101	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.024	0.014	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:THR)