FMO DATABASE

FMODB ID: PGQL1

Calculation Name: 4K12-A-Xray13

Preferred Name: Complement factor H

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4K12

Chain ID: A

ChEMBL ID: CHEMBL4629

UniProt ID: P08603

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	62
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-355144.178332
FMO2-HF: Nuclear repulsion	328262.316991
FMO2-HF: Total energy	-26881.861341
FMO2-MP2: Total energy	-26955.68938

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:GLY)

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

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.
-61.342	-61.174	10.043	-5.444	-4.767	-0.072

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.817 / q_NPA : 0.866

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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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	HIS	1	0.900	0.962	3.521	43.242	45.382	-0.003	-0.973	-1.165	-0.006
4	A	3	MET	0	0.030	0.023	2.444	-15.665	-17.756	10.047	-4.458	-3.497	-0.066
5	A	4	SER	0	0.025	0.016	4.682	-0.070	0.049	-0.001	-0.013	-0.105	0.000
6	A	49	CYS	0	-0.084	0.005	7.153	-2.285	-2.285	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.848	-0.921	10.225	-29.053	-29.053	0.000	0.000	0.000	0.000
8	A	7	ILE	0	-0.016	-0.014	12.168	0.947	0.947	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.045	0.003	15.835	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	9	VAL	0	0.011	-0.013	17.760	0.601	0.601	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.001	0.000	20.450	0.050	0.050	0.000	0.000	0.000	0.000
12	A	11	MET	0	-0.028	-0.015	24.052	0.272	0.272	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.018	-0.001	27.449	0.170	0.170	0.000	0.000	0.000	0.000
14	A	13	ALA	0	0.038	0.023	26.865	0.224	0.224	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.800	0.889	26.880	10.081	10.081	0.000	0.000	0.000	0.000
16	A	15	THR	0	0.044	-0.007	21.832	-0.155	-0.155	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.911	0.953	25.231	10.715	10.715	0.000	0.000	0.000	0.000
18	A	17	ASN	0	0.001	0.013	19.381	-0.422	-0.422	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.842	-0.922	21.304	-13.435	-13.435	0.000	0.000	0.000	0.000
20	A	19	PHE	0	-0.098	-0.039	15.809	-0.354	-0.354	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.008	-0.009	14.610	-0.221	-0.221	0.000	0.000	0.000	0.000
22	A	21	TRP	0	-0.044	-0.018	8.209	-2.687	-2.687	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.005	0.009	11.196	0.883	0.883	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.967	0.966	8.883	22.112	22.112	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.022	-0.023	7.529	1.812	1.812	0.000	0.000	0.000	0.000
26	A	25	ASN	0	-0.076	-0.048	10.448	1.096	1.096	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.847	-0.893	13.278	-21.485	-21.485	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.029	-0.029	15.101	-0.390	-0.390	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.057	-0.015	17.992	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.846	-0.909	20.006	-13.056	-13.056	0.000	0.000	0.000	0.000
31	A	30	TYR	0	-0.024	-0.020	23.740	0.010	0.010	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.839	-0.909	25.790	-9.765	-9.765	0.000	0.000	0.000	0.000
33	A	60	CYS	0	-0.114	-0.028	26.747	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.060	-0.042	31.513	0.136	0.136	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.869	-0.940	33.858	-8.550	-8.550	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.028	-0.017	37.448	0.029	0.029	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.030	0.001	33.714	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.849	-0.908	33.787	-8.787	-8.787	0.000	0.000	0.000	0.000
39	A	38	SER	0	0.061	0.019	29.229	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	39	ASN	0	0.030	0.001	28.203	0.243	0.243	0.000	0.000	0.000	0.000
41	A	40	THR	0	-0.075	-0.032	29.923	0.249	0.249	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.052	0.035	32.603	0.245	0.245	0.000	0.000	0.000	0.000
43	A	42	SER	0	-0.065	-0.027	31.167	0.385	0.385	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.062	0.017	32.768	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	44	THR	0	-0.034	-0.011	29.291	-0.214	-0.214	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.036	0.022	26.498	0.195	0.195	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.021	-0.002	22.847	-0.323	-0.323	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.039	-0.005	18.581	0.026	0.026	0.000	0.000	0.000	0.000
49	A	48	VAL	0	0.042	0.002	15.768	-0.322	-0.322	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.082	0.030	12.229	0.059	0.059	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.008	-0.014	7.323	-3.299	-3.299	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.032	-0.027	9.232	-3.502	-3.502	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.026	0.028	11.751	0.360	0.360	0.000	0.000	0.000	0.000
54	A	54	TRP	0	0.001	-0.009	12.567	-0.161	-0.161	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.045	-0.018	15.794	0.382	0.382	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.892	-0.939	18.515	-12.873	-12.873	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.013	-0.021	18.272	-1.018	-1.018	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.006	0.020	21.028	0.648	0.648	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.024	-0.021	23.912	0.113	0.113	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.046	-0.042	28.147	-0.182	-0.182	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.936	-0.960	33.374	-8.287	-8.287	0.000	0.000	0.000	0.000
62	A	63	ARG	0	-0.091	-0.066	36.906	0.492	0.492	0.000	0.000	0.000	0.000

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