FMO DATABASE

FMODB ID: 174LZ

Calculation Name: 3NWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NWH

Chain ID: A

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-481512.899111
FMO2-HF: Nuclear repulsion	439375.830459
FMO2-HF: Total energy	-42137.068651
FMO2-MP2: Total energy	-42256.040689

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:48:ALA)

Summations of interaction energy for fragment #1(A:48:ALA)

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.
-8.289	-4.165	4.237	-4.166	-4.194	-0.025

Interaction energy analysis for fragmet #1(A:48:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.012

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	A	50	SER	0	0.017	-0.007	3.836	-2.111	-1.128	0.000	-0.435	-0.547	0.003
4	A	51	GLU	-1	-0.923	-0.955	2.234	-6.438	-3.467	4.236	-3.693	-3.514	-0.028
5	A	52	ALA	0	0.074	0.043	4.062	0.059	0.229	0.001	-0.038	-0.133	0.000
6	A	53	CYS	0	-0.002	-0.014	6.492	0.219	0.219	0.000	0.000	0.000	0.000
7	A	54	ARG	1	0.938	0.988	7.010	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	55	ASP	-1	-0.789	-0.894	7.942	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	56	GLY	0	0.024	0.016	9.741	0.059	0.059	0.000	0.000	0.000	0.000
10	A	57	LEU	0	-0.014	-0.019	11.648	0.059	0.059	0.000	0.000	0.000	0.000
11	A	58	ARG	1	0.801	0.891	9.896	0.311	0.311	0.000	0.000	0.000	0.000
12	A	59	ALA	0	0.069	0.043	13.969	0.019	0.019	0.000	0.000	0.000	0.000
13	A	60	VAL	0	0.011	0.016	15.908	0.023	0.023	0.000	0.000	0.000	0.000
14	A	61	MET	0	-0.036	-0.021	17.401	0.016	0.016	0.000	0.000	0.000	0.000
15	A	62	GLU	-1	-0.885	-0.929	18.183	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	63	CYS	0	-0.036	-0.023	19.715	0.003	0.003	0.000	0.000	0.000	0.000
17	A	64	ARG	1	0.917	0.960	21.473	0.030	0.030	0.000	0.000	0.000	0.000
18	A	65	ASN	0	-0.040	-0.028	22.074	0.006	0.006	0.000	0.000	0.000	0.000
19	A	66	VAL	0	0.061	0.033	23.579	0.004	0.004	0.000	0.000	0.000	0.000
20	A	67	THR	0	-0.050	-0.039	25.838	0.006	0.006	0.000	0.000	0.000	0.000
21	A	68	HIS	0	-0.058	-0.031	26.808	0.007	0.007	0.000	0.000	0.000	0.000
22	A	69	LEU	0	0.040	0.029	28.847	0.003	0.003	0.000	0.000	0.000	0.000
23	A	70	LEU	0	0.032	0.024	30.229	0.001	0.001	0.000	0.000	0.000	0.000
24	A	71	GLN	0	0.017	0.000	31.845	0.004	0.004	0.000	0.000	0.000	0.000
25	A	72	GLN	0	-0.021	0.003	32.221	0.001	0.001	0.000	0.000	0.000	0.000
26	A	73	GLU	-1	-0.876	-0.942	34.174	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	74	LEU	0	-0.086	-0.047	35.438	0.001	0.001	0.000	0.000	0.000	0.000
28	A	75	THR	0	-0.039	-0.028	37.903	0.002	0.002	0.000	0.000	0.000	0.000
29	A	76	GLU	-1	-0.783	-0.868	39.475	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	77	ALA	0	-0.047	-0.032	40.466	0.001	0.001	0.000	0.000	0.000	0.000
31	A	78	GLN	0	-0.040	-0.022	42.244	0.001	0.001	0.000	0.000	0.000	0.000
32	A	79	LYS	1	0.877	0.935	43.969	0.019	0.019	0.000	0.000	0.000	0.000
33	A	80	GLY	0	0.013	0.008	45.090	0.001	0.001	0.000	0.000	0.000	0.000
34	A	81	PHE	0	-0.047	-0.035	44.504	0.000	0.000	0.000	0.000	0.000	0.000
35	A	82	GLN	0	-0.006	0.007	47.585	0.001	0.001	0.000	0.000	0.000	0.000
36	A	83	ASP	-1	-0.859	-0.939	49.408	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	84	VAL	0	-0.069	-0.035	50.565	0.001	0.001	0.000	0.000	0.000	0.000
38	A	85	GLU	-1	-0.936	-0.962	52.922	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	86	ALA	0	0.007	0.010	54.492	0.001	0.001	0.000	0.000	0.000	0.000
40	A	87	GLN	0	-0.006	-0.023	53.588	0.001	0.001	0.000	0.000	0.000	0.000
41	A	88	ALA	0	0.021	0.022	57.074	0.000	0.000	0.000	0.000	0.000	0.000
42	A	89	ALA	0	-0.010	0.015	58.976	0.001	0.001	0.000	0.000	0.000	0.000
43	A	90	THR	0	0.001	-0.013	59.853	0.001	0.001	0.000	0.000	0.000	0.000
44	A	91	CYS	0	-0.051	-0.036	60.072	0.000	0.000	0.000	0.000	0.000	0.000
45	A	92	ASN	0	0.025	0.012	62.923	0.000	0.000	0.000	0.000	0.000	0.000
46	A	93	HIS	0	0.007	0.008	65.005	0.000	0.000	0.000	0.000	0.000	0.000
47	A	94	THR	0	-0.018	-0.013	65.184	0.000	0.000	0.000	0.000	0.000	0.000
48	A	95	VAL	0	-0.018	-0.010	66.328	0.000	0.000	0.000	0.000	0.000	0.000
49	A	96	MET	0	0.016	0.000	68.775	0.000	0.000	0.000	0.000	0.000	0.000
50	A	97	ALA	0	-0.015	0.000	70.549	0.000	0.000	0.000	0.000	0.000	0.000
51	A	98	LEU	0	-0.013	-0.015	69.539	0.000	0.000	0.000	0.000	0.000	0.000
52	A	99	MET	0	-0.017	-0.004	72.559	0.000	0.000	0.000	0.000	0.000	0.000
53	A	100	ALA	0	0.025	0.022	75.023	0.000	0.000	0.000	0.000	0.000	0.000
54	A	101	SER	0	-0.075	-0.043	75.939	0.000	0.000	0.000	0.000	0.000	0.000
55	A	102	LEU	0	0.014	0.008	77.118	0.000	0.000	0.000	0.000	0.000	0.000
56	A	103	ASP	-1	-0.845	-0.920	79.055	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	104	ALA	0	-0.020	-0.013	80.967	0.000	0.000	0.000	0.000	0.000	0.000
58	A	105	GLU	-1	-0.911	-0.936	81.769	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	106	LYS	1	0.845	0.909	79.925	0.010	0.010	0.000	0.000	0.000	0.000
60	A	107	ALA	0	0.007	0.016	85.304	0.000	0.000	0.000	0.000	0.000	0.000
61	A	108	GLN	0	-0.037	-0.042	85.605	0.000	0.000	0.000	0.000	0.000	0.000
62	A	109	GLY	0	0.008	0.003	87.412	0.000	0.000	0.000	0.000	0.000	0.000
63	A	110	GLN	0	-0.080	-0.051	88.917	0.000	0.000	0.000	0.000	0.000	0.000
64	A	111	LYS	1	0.904	0.947	91.010	0.006	0.006	0.000	0.000	0.000	0.000
65	A	112	LYS	1	0.854	0.920	91.956	0.006	0.006	0.000	0.000	0.000	0.000
66	A	113	VAL	0	0.040	0.019	92.653	0.000	0.000	0.000	0.000	0.000	0.000
67	A	114	GLU	-1	-0.836	-0.910	95.008	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	115	GLU	-1	-0.865	-0.906	95.729	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	116	LEU	0	-0.036	-0.024	95.996	0.000	0.000	0.000	0.000	0.000	0.000
70	A	117	GLU	-1	-0.940	-0.971	98.030	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	118	GLY	0	0.004	0.000	101.005	0.000	0.000	0.000	0.000	0.000	0.000
72	A	119	GLU	-1	-0.961	-0.996	102.614	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	120	ILE	0	0.007	0.007	101.474	0.000	0.000	0.000	0.000	0.000	0.000
74	A	121	THR	0	-0.013	0.005	105.145	0.000	0.000	0.000	0.000	0.000	0.000
75	A	122	THR	0	-0.016	-0.003	107.213	0.000	0.000	0.000	0.000	0.000	0.000
76	A	123	LEU	0	-0.019	-0.015	106.134	0.000	0.000	0.000	0.000	0.000	0.000
77	A	124	ASN	0	0.003	0.004	107.570	0.000	0.000	0.000	0.000	0.000	0.000
78	A	125	HIS	0	0.000	0.001	110.928	0.000	0.000	0.000	0.000	0.000	0.000
79	A	126	LYS	1	0.963	0.982	110.096	0.005	0.005	0.000	0.000	0.000	0.000
80	A	127	LEU	0	0.009	0.019	112.653	0.000	0.000	0.000	0.000	0.000	0.000
81	A	128	GLN	0	-0.023	-0.009	114.477	0.000	0.000	0.000	0.000	0.000	0.000
82	A	129	ASP	-1	-0.910	-0.945	117.311	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	130	ALA	0	0.000	-0.011	118.067	0.000	0.000	0.000	0.000	0.000	0.000
84	A	131	SER	0	-0.032	-0.040	117.936	0.000	0.000	0.000	0.000	0.000	0.000
85	A	132	ALA	0	-0.012	0.001	120.621	0.000	0.000	0.000	0.000	0.000	0.000
86	A	133	GLU	-1	-0.807	-0.900	122.957	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	134	VAL	0	-0.014	-0.009	122.243	0.000	0.000	0.000	0.000	0.000	0.000
88	A	135	GLU	-1	-0.870	-0.915	124.099	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	136	ARG	1	0.716	0.824	126.868	0.003	0.003	0.000	0.000	0.000	0.000
90	A	137	LEU	0	0.017	0.002	127.177	0.000	0.000	0.000	0.000	0.000	0.000
91	A	138	ARG	1	0.849	0.911	125.371	0.004	0.004	0.000	0.000	0.000	0.000
92	A	139	ARG	1	0.941	0.983	127.929	0.004	0.004	0.000	0.000	0.000	0.000
93	A	140	GLU	-1	-0.842	-0.904	133.007	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	141	ASN	0	0.031	0.015	133.259	0.000	0.000	0.000	0.000	0.000	0.000
95	A	142	GLN	0	-0.017	0.005	134.090	0.000	0.000	0.000	0.000	0.000	0.000
96	A	143	VAL	0	-0.002	-0.016	136.812	0.000	0.000	0.000	0.000	0.000	0.000
97	A	144	LEU	0	-0.016	-0.008	137.227	0.000	0.000	0.000	0.000	0.000	0.000
98	A	145	SER	0	-0.012	-0.017	138.008	0.000	0.000	0.000	0.000	0.000	0.000
99	A	146	VAL	0	0.001	0.005	140.633	0.000	0.000	0.000	0.000	0.000	0.000
100	A	147	ARG	1	0.952	0.985	141.688	0.003	0.003	0.000	0.000	0.000	0.000
101	A	148	ILE	0	0.006	0.007	142.019	0.000	0.000	0.000	0.000	0.000	0.000
102	A	149	ALA	0	-0.046	-0.012	144.878	0.000	0.000	0.000	0.000	0.000	0.000
103	A	150	ASP	-1	-0.890	-0.940	146.698	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	151	LYS	1	0.880	0.949	148.218	0.003	0.003	0.000	0.000	0.000	0.000
105	A	152	LYS	1	0.886	0.941	146.660	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:48:ALA)