FMO DATABASE

FMODB ID: 1NMQZ

Calculation Name: 1UOY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UOY

Chain ID: A

ChEMBL ID:

UniProt ID: P83799

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	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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-326783.891104
FMO2-HF: Nuclear repulsion	301454.116673
FMO2-HF: Total energy	-25329.774431
FMO2-MP2: Total energy	-25396.27468

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:ASP)

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

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.
-178.425	-195.461	61.281	-25.341	-18.903	0.133

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.830 / q_NPA : -0.864

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	CYS	0	-0.100	-0.034	3.232	1.255	3.315	0.098	-1.092	-1.065	0.002
4	A	4	GLY	0	0.041	0.035	5.609	0.244	0.244	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.010	-0.014	7.008	-1.510	-1.510	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.025	0.012	10.691	0.287	0.287	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.030	-0.002	9.070	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.001	-0.016	11.358	-0.396	-0.396	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.021	-0.005	9.905	1.913	1.913	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.741	-0.812	9.911	21.658	21.658	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.023	-0.009	8.620	-0.535	-0.535	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.813	0.895	3.848	-32.784	-32.369	0.005	-0.189	-0.231	0.001
13	A	13	ARG	1	0.941	0.944	2.585	-44.386	-43.249	0.311	-0.386	-1.061	0.000
14	A	14	THR	0	0.055	0.020	4.249	6.686	6.918	-0.001	-0.032	-0.199	0.000
15	A	15	ASN	0	-0.049	-0.018	6.956	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.072	-0.070	1.547	-28.049	-43.947	38.248	-15.069	-7.282	0.079
17	A	17	GLY	0	-0.002	-0.007	1.896	-24.220	-25.920	7.793	-3.012	-3.080	0.041
18	A	18	CYS	0	-0.110	-0.022	2.201	6.797	7.050	3.590	-1.545	-2.298	-0.017
19	A	19	LYS	1	0.973	0.977	4.823	-43.407	-43.341	-0.001	-0.006	-0.059	0.000
20	A	20	ALA	0	0.122	0.047	7.827	-0.714	-0.714	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.000	0.008	11.063	-1.096	-1.096	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.053	-0.047	6.900	-1.226	-1.226	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.018	0.019	10.448	-1.268	-1.268	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.886	-0.943	11.946	19.105	19.105	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.842	0.918	11.100	-21.491	-21.491	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.011	-0.006	10.762	1.627	1.627	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.048	-0.033	8.204	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	28	CYS	0	0.004	0.030	10.066	-1.306	-1.306	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.120	0.069	8.569	2.640	2.640	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.807	-0.879	9.494	20.773	20.773	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.705	0.815	12.284	-20.567	-20.567	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.016	-0.038	13.956	-1.034	-1.034	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.091	0.053	13.481	-0.946	-0.946	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.026	-0.016	12.312	1.193	1.193	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.017	-0.014	6.837	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.746	-0.855	9.904	19.166	19.166	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.869	0.927	9.076	-21.738	-21.738	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.022	0.005	10.680	1.500	1.500	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.008	0.006	8.708	0.125	0.125	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.872	0.920	5.586	-39.768	-39.768	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.029	-0.014	2.006	-17.690	-21.291	11.238	-4.010	-3.628	0.027
42	A	44	THR	0	0.010	0.003	6.247	-0.900	-0.900	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.870	-0.944	9.929	22.258	22.258	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.055	-0.035	12.009	-1.001	-1.001	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.006	-0.014	14.888	-1.233	-1.233	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.817	-0.893	15.890	16.062	16.062	0.000	0.000	0.000	0.000
47	A	64	CYS	0	-0.060	0.007	17.126	-0.714	-0.714	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.025	0.016	19.120	-0.690	-0.690	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.052	-0.031	19.762	-0.357	-0.357	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.040	0.024	17.175	0.227	0.227	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.050	-0.038	18.148	0.194	0.194	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.863	0.915	15.465	-13.670	-13.670	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.061	0.030	14.489	-0.322	-0.322	0.000	0.000	0.000	0.000
54	A	57	THR	0	-0.054	-0.026	14.543	-0.358	-0.358	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.019	-0.019	11.746	0.942	0.942	0.000	0.000	0.000	0.000
56	A	59	ASN	0	-0.023	-0.010	11.508	2.435	2.435	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.040	0.033	12.415	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	61	GLY	0	-0.002	0.005	13.360	-0.748	-0.748	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.027	-0.017	13.057	-0.774	-0.774	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.018	0.020	14.989	-0.479	-0.479	0.000	0.000	0.000	0.000

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