FMO DATABASE

FMODB ID: M3LNZ

Calculation Name: 3CW2-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CW2

Chain ID: K

ChEMBL ID:

UniProt ID: Q97Z79

Base Structure: X-ray

Registration Date: 2023-03-14

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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-986650.332492
FMO2-HF: Nuclear repulsion	933572.459162
FMO2-HF: Total energy	-53077.87333
FMO2-MP2: Total energy	-53227.658714

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(K:2:SER)

Summations of interaction energy for fragment #1(K:2:SER)

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.
-2.934	-0.973	-0.027	-0.995	-0.938	-0.001

Interaction energy analysis for fragmet #1(K:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.045 / q_NPA : -0.039

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	K	4	GLU	-1	-0.834	-0.906	3.816	1.948	3.909	-0.027	-0.995	-0.938	-0.001
4	K	5	LYS	1	0.923	0.950	7.139	0.530	0.530	0.000	0.000	0.000	0.000
5	K	6	GLU	-1	-0.956	-0.976	5.726	-3.837	-3.837	0.000	0.000	0.000	0.000
6	K	7	TYR	0	0.013	0.006	6.137	-0.221	-0.221	0.000	0.000	0.000	0.000
7	K	8	VAL	0	0.009	-0.006	7.287	0.228	0.228	0.000	0.000	0.000	0.000
8	K	9	GLU	-1	-0.867	-0.928	6.972	-2.742	-2.742	0.000	0.000	0.000	0.000
9	K	10	MET	0	-0.016	0.003	5.475	0.019	0.019	0.000	0.000	0.000	0.000
10	K	11	LEU	0	-0.063	-0.029	8.700	0.264	0.264	0.000	0.000	0.000	0.000
11	K	12	ASP	-1	-0.828	-0.930	11.512	-0.544	-0.544	0.000	0.000	0.000	0.000
12	K	13	ARG	1	0.936	0.964	9.968	0.670	0.670	0.000	0.000	0.000	0.000
13	K	14	LEU	0	-0.059	-0.027	13.022	0.099	0.099	0.000	0.000	0.000	0.000
14	K	15	TYR	0	-0.004	-0.031	14.664	0.076	0.076	0.000	0.000	0.000	0.000
15	K	16	SER	0	-0.002	0.006	15.292	0.043	0.043	0.000	0.000	0.000	0.000
16	K	17	LYS	1	0.965	0.983	16.296	0.277	0.277	0.000	0.000	0.000	0.000
17	K	18	LEU	0	-0.023	-0.017	18.235	0.038	0.038	0.000	0.000	0.000	0.000
18	K	19	PRO	0	-0.022	-0.007	20.327	0.029	0.029	0.000	0.000	0.000	0.000
19	K	20	GLU	-1	-0.936	-0.955	20.827	-0.184	-0.184	0.000	0.000	0.000	0.000
20	K	21	LYS	1	0.801	0.915	17.840	0.218	0.218	0.000	0.000	0.000	0.000
21	K	22	GLY	0	0.032	0.026	24.104	0.004	0.004	0.000	0.000	0.000	0.000
22	K	23	ARG	1	0.936	0.969	26.175	0.111	0.111	0.000	0.000	0.000	0.000
23	K	24	LYS	1	0.958	0.981	27.425	0.099	0.099	0.000	0.000	0.000	0.000
24	K	25	GLU	-1	-0.846	-0.949	27.176	-0.063	-0.063	0.000	0.000	0.000	0.000
25	K	26	GLY	0	0.027	0.024	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
26	K	27	THR	0	-0.033	-0.008	34.093	0.004	0.004	0.000	0.000	0.000	0.000
27	K	28	GLN	0	-0.003	-0.027	33.834	-0.009	-0.009	0.000	0.000	0.000	0.000
28	K	29	SER	0	-0.035	-0.024	38.427	0.002	0.002	0.000	0.000	0.000	0.000
29	K	30	LEU	0	0.006	0.025	41.367	0.002	0.002	0.000	0.000	0.000	0.000
30	K	31	PRO	0	0.013	0.003	42.134	0.001	0.001	0.000	0.000	0.000	0.000
31	K	32	ASN	0	0.054	0.038	44.409	0.002	0.002	0.000	0.000	0.000	0.000
32	K	33	MET	0	-0.024	-0.002	47.591	-0.001	-0.001	0.000	0.000	0.000	0.000
33	K	34	ILE	0	-0.026	-0.008	50.582	0.001	0.001	0.000	0.000	0.000	0.000
34	K	35	ILE	0	-0.007	-0.010	53.232	-0.001	-0.001	0.000	0.000	0.000	0.000
35	K	36	LEU	0	-0.008	-0.003	56.349	0.001	0.001	0.000	0.000	0.000	0.000
36	K	37	ASN	0	-0.018	-0.011	59.073	0.000	0.000	0.000	0.000	0.000	0.000
37	K	38	ILE	0	0.036	0.008	61.654	0.000	0.000	0.000	0.000	0.000	0.000
38	K	39	GLY	0	0.000	0.018	64.326	0.000	0.000	0.000	0.000	0.000	0.000
39	K	40	ASN	0	0.009	0.004	67.073	0.001	0.001	0.000	0.000	0.000	0.000
40	K	41	THR	0	-0.026	-0.025	61.882	0.001	0.001	0.000	0.000	0.000	0.000
41	K	42	THR	0	-0.036	-0.020	59.042	-0.001	-0.001	0.000	0.000	0.000	0.000
42	K	43	ILE	0	0.015	0.028	59.723	0.000	0.000	0.000	0.000	0.000	0.000
43	K	44	ILE	0	0.004	0.017	53.431	-0.001	-0.001	0.000	0.000	0.000	0.000
44	K	45	ARG	1	0.944	0.939	57.451	0.024	0.024	0.000	0.000	0.000	0.000
45	K	46	ASN	0	0.051	0.016	51.452	0.001	0.001	0.000	0.000	0.000	0.000
46	K	47	PHE	0	0.044	0.004	51.772	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	48	ALA	0	0.006	0.003	52.542	0.000	0.000	0.000	0.000	0.000	0.000
48	K	49	GLU	-1	-0.885	-0.940	50.766	-0.030	-0.030	0.000	0.000	0.000	0.000
49	K	50	TYR	0	-0.062	-0.049	43.945	-0.002	-0.002	0.000	0.000	0.000	0.000
50	K	51	CYS	0	-0.007	-0.007	47.063	-0.001	-0.001	0.000	0.000	0.000	0.000
51	K	52	ASP	-1	-0.796	-0.894	47.486	-0.024	-0.024	0.000	0.000	0.000	0.000
52	K	53	ARG	1	0.816	0.925	42.516	0.041	0.041	0.000	0.000	0.000	0.000
53	K	54	ILE	0	-0.067	-0.019	42.249	-0.002	-0.002	0.000	0.000	0.000	0.000
54	K	55	ARG	1	0.924	0.943	41.657	0.022	0.022	0.000	0.000	0.000	0.000
55	K	56	ARG	1	0.924	0.966	44.258	0.014	0.014	0.000	0.000	0.000	0.000
56	K	57	GLU	-1	-0.805	-0.895	47.804	-0.016	-0.016	0.000	0.000	0.000	0.000
57	K	58	ASP	-1	-0.815	-0.925	46.608	-0.020	-0.020	0.000	0.000	0.000	0.000
58	K	59	LYS	1	0.993	0.988	49.461	0.012	0.012	0.000	0.000	0.000	0.000
59	K	60	ILE	0	-0.091	-0.060	49.929	0.001	0.001	0.000	0.000	0.000	0.000
60	K	61	CYS	0	-0.030	-0.016	45.363	0.000	0.000	0.000	0.000	0.000	0.000
61	K	62	MET	0	0.010	0.037	48.507	0.000	0.000	0.000	0.000	0.000	0.000
62	K	63	LYS	1	0.954	1.000	49.936	0.010	0.010	0.000	0.000	0.000	0.000
63	K	64	TYR	0	-0.125	-0.043	49.664	0.001	0.001	0.000	0.000	0.000	0.000
64	K	65	LEU	0	-0.002	-0.005	45.879	0.001	0.001	0.000	0.000	0.000	0.000
65	K	66	LEU	0	-0.030	-0.010	49.667	0.000	0.000	0.000	0.000	0.000	0.000
66	K	67	LYS	1	0.977	0.986	52.235	0.007	0.007	0.000	0.000	0.000	0.000
67	K	68	GLU	-1	-0.914	-0.945	54.505	-0.010	-0.010	0.000	0.000	0.000	0.000
68	K	69	LEU	0	-0.021	-0.023	57.070	0.001	0.001	0.000	0.000	0.000	0.000
69	K	70	ALA	0	-0.015	-0.006	60.243	0.001	0.001	0.000	0.000	0.000	0.000
70	K	71	ALA	0	0.000	0.013	59.100	0.000	0.000	0.000	0.000	0.000	0.000
71	K	72	PRO	0	-0.018	-0.018	60.839	0.000	0.000	0.000	0.000	0.000	0.000
72	K	73	GLY	0	0.011	0.014	62.005	-0.001	-0.001	0.000	0.000	0.000	0.000
73	K	74	ASN	0	-0.038	-0.038	57.816	0.000	0.000	0.000	0.000	0.000	0.000
74	K	75	VAL	0	0.019	0.002	55.223	0.000	0.000	0.000	0.000	0.000	0.000
75	K	76	ASP	-1	-0.929	-0.943	58.252	-0.012	-0.012	0.000	0.000	0.000	0.000
76	K	77	ASP	-1	-0.896	-0.938	60.925	-0.015	-0.015	0.000	0.000	0.000	0.000
77	K	78	LYS	1	0.852	0.937	58.450	0.018	0.018	0.000	0.000	0.000	0.000
78	K	79	GLY	0	-0.028	-0.016	56.870	0.001	0.001	0.000	0.000	0.000	0.000
79	K	80	GLU	-1	-0.820	-0.938	55.136	-0.014	-0.014	0.000	0.000	0.000	0.000
80	K	81	LEU	0	-0.032	-0.004	57.033	0.000	0.000	0.000	0.000	0.000	0.000
81	K	82	VAL	0	0.002	0.019	60.688	0.000	0.000	0.000	0.000	0.000	0.000
82	K	83	ILE	0	0.019	-0.009	64.078	0.000	0.000	0.000	0.000	0.000	0.000
83	K	84	GLN	0	0.046	0.028	64.543	0.000	0.000	0.000	0.000	0.000	0.000
84	K	85	GLY	0	0.008	-0.009	60.758	0.000	0.000	0.000	0.000	0.000	0.000
85	K	86	LYS	1	0.853	0.911	59.534	0.007	0.007	0.000	0.000	0.000	0.000
86	K	87	PHE	0	0.034	0.021	53.289	0.000	0.000	0.000	0.000	0.000	0.000
87	K	88	SER	0	-0.002	0.013	58.957	-0.001	-0.001	0.000	0.000	0.000	0.000
88	K	89	SER	0	-0.019	-0.009	57.492	0.000	0.000	0.000	0.000	0.000	0.000
89	K	90	GLN	0	0.073	0.025	58.133	-0.001	-0.001	0.000	0.000	0.000	0.000
90	K	91	VAL	0	0.001	-0.003	52.174	-0.001	-0.001	0.000	0.000	0.000	0.000
91	K	92	ILE	0	0.019	0.012	51.039	0.000	0.000	0.000	0.000	0.000	0.000
92	K	93	ASN	0	-0.041	-0.043	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
93	K	94	THR	0	0.068	0.029	49.587	0.001	0.001	0.000	0.000	0.000	0.000
94	K	95	LEU	0	-0.047	-0.017	46.944	0.001	0.001	0.000	0.000	0.000	0.000
95	K	96	MET	0	0.000	0.004	42.628	-0.002	-0.002	0.000	0.000	0.000	0.000
96	K	97	GLU	-1	-0.929	-0.981	42.864	-0.018	-0.018	0.000	0.000	0.000	0.000
97	K	98	ARG	1	0.945	0.981	43.872	0.012	0.012	0.000	0.000	0.000	0.000
98	K	99	PHE	0	-0.024	-0.013	42.975	0.001	0.001	0.000	0.000	0.000	0.000
99	K	100	LEU	0	0.015	0.029	38.657	-0.003	-0.003	0.000	0.000	0.000	0.000
100	K	101	LYS	1	0.887	0.931	37.855	0.010	0.010	0.000	0.000	0.000	0.000
101	K	102	ALA	0	0.021	0.025	38.868	-0.001	-0.001	0.000	0.000	0.000	0.000
102	K	103	TYR	0	0.006	-0.001	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
103	K	104	VAL	0	0.024	0.013	40.467	0.003	0.003	0.000	0.000	0.000	0.000
104	K	105	GLU	-1	-0.998	-1.025	35.811	-0.036	-0.036	0.000	0.000	0.000	0.000
105	K	106	CYS	0	-0.003	-0.001	34.212	-0.006	-0.006	0.000	0.000	0.000	0.000
106	K	107	SER	0	-0.025	-0.001	31.364	0.004	0.004	0.000	0.000	0.000	0.000
107	K	108	THR	0	-0.007	-0.036	28.791	0.002	0.002	0.000	0.000	0.000	0.000
108	K	109	CYS	0	0.036	0.048	25.462	-0.005	-0.005	0.000	0.000	0.000	0.000
109	K	110	LYS	1	0.900	0.971	28.053	0.058	0.058	0.000	0.000	0.000	0.000
110	K	111	SER	0	-0.032	-0.053	26.988	0.003	0.003	0.000	0.000	0.000	0.000
111	K	112	LEU	0	-0.010	0.000	26.825	-0.002	-0.002	0.000	0.000	0.000	0.000
112	K	113	ASP	-1	-0.857	-0.914	26.665	-0.032	-0.032	0.000	0.000	0.000	0.000
113	K	114	THR	0	0.029	0.002	28.218	0.006	0.006	0.000	0.000	0.000	0.000
114	K	115	ILE	0	-0.044	0.010	30.953	0.005	0.005	0.000	0.000	0.000	0.000
115	K	116	LEU	0	0.012	-0.014	34.065	0.000	0.000	0.000	0.000	0.000	0.000
116	K	117	LYS	1	0.887	0.947	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
117	K	118	LYS	1	0.983	1.008	33.882	0.008	0.008	0.000	0.000	0.000	0.000
118	K	119	GLU	-1	-0.947	-0.967	36.511	-0.005	-0.005	0.000	0.000	0.000	0.000
119	K	120	LYS	1	0.956	0.974	37.713	-0.001	-0.001	0.000	0.000	0.000	0.000
120	K	121	LYS	1	0.999	0.984	40.839	-0.009	-0.009	0.000	0.000	0.000	0.000
121	K	122	SER	0	-0.026	-0.017	40.857	0.001	0.001	0.000	0.000	0.000	0.000
122	K	123	TRP	0	0.039	0.015	32.944	0.000	0.000	0.000	0.000	0.000	0.000
123	K	124	TYR	0	-0.008	0.000	39.108	0.001	0.001	0.000	0.000	0.000	0.000
124	K	125	ILE	0	-0.029	-0.005	41.828	0.001	0.001	0.000	0.000	0.000	0.000
125	K	126	VAL	0	0.056	0.025	41.834	0.001	0.001	0.000	0.000	0.000	0.000
126	K	127	CYS	0	-0.028	-0.014	36.563	-0.001	-0.001	0.000	0.000	0.000	0.000
127	K	128	LEU	0	0.022	0.015	37.643	0.001	0.001	0.000	0.000	0.000	0.000
128	K	129	ALA	0	-0.006	0.011	32.298	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:2:SER)